Research chemical
CAS Number: 688062-25-1
![N-(3,4-dimethoxyphenethyl)-4-((8-oxo-6-(((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)thio)-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)methyl)benzamide molecular structure, CAS 688062-25-1](/structure-images/688062-25-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
46370104
Exact Mass
677.19442
InChIKey
VJIDHHLRRPMMNM-UHFFFAOYSA-N
IUPAC Name
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[8-oxo-6-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]benzamide
SMILES String
COc1ccc(CCNC(=O)c2ccc(Cn3c(SCc4cc(=O)n5ccccc5n4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
N-(3,4-dimethoxyphenethyl)-4-((8-oxo-6-(((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)thio)-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)methyl)benzamide is identified by CAS 688062-25-1, with molecular formula C36H31N5O7S, molecular weight 677.7, InChIKey VJIDHHLRRPMMNM-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
49
H-bond acceptors
12
H-bond donors
1
Rotatable bonds
11
Ring count
7
Aromatic rings
6
Topological polar surface area
135.28 Ų
Computed LogP
4.46
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
N-(3,4-dimethoxyphenethyl)-4-((8-oxo-6-(((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)thio)-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl)methyl)benzamide (CAS 688062-25-1) is maintained as a commercial cas reference with formula C36H31N5O7S, molecular weight 677.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.