(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C26H28N4O6 — CID 125427985

IUPAC(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOc1cc2nc(C)n(CCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)c(=O)c2cc1OC
InChIInChI=1S/C26H28N4O6/c1-14-28-18-12-21(35-4)20(34-3)11-16(18)24(32)29(14)9-10-30-25(33)22(23(27)31)17-13-26(30,2)36-19-8-6-5-7-15(17)19/h5-8,11-12,17,22H,9-10,13H2,1-4H3,(H2,27,31)/t17-,22-,26+/m0/s1
InChIKeyQPTQDKBBRWYXDR-VAQYAFAPSA-N
MW492.53 g/mol
LogP1.95
Rot. Bonds6

About (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125427985) has the molecular formula C26H28N4O6 and a molecular weight of 492.53 g/mol. Its IUPAC name is (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125427985
Molecular FormulaC26H28N4O6
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCOc1cc2nc(C)n(CCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)c(=O)c2cc1OC
InChIInChI=1S/C26H28N4O6/c1-14-28-18-12-21(35-4)20(34-3)11-16(18)24(32)29(14)9-10-30-25(33)22(23(27)31)17-13-26(30,2)36-19-8-6-5-7-15(17)19/h5-8,11-12,17,22H,9-10,13H2,1-4H3,(H2,27,31)/t17-,22-,26+/m0/s1
InChIKeyQPTQDKBBRWYXDR-VAQYAFAPSA-N
XLogP1.95
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125427985) is (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is COc1cc2nc(C)n(CCN3C(=O)[C@H](C(N)=O)[C@H]4C[C@@]3(C)Oc3ccccc34)c(=O)c2cc1OC.
What is the InChIKey of (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is QPTQDKBBRWYXDR-VAQYAFAPSA-N. The full InChI is InChI=1S/C26H28N4O6/c1-14-28-18-12-21(35-4)20(34-3)11-16(18)24(32)29(14)9-10-30-25(33)22(23(27)31)17-13-26(30,2)36-19-8-6-5-7-15(17)19/h5-8,11-12,17,22H,9-10,13H2,1-4H3,(H2,27,31)/t17-,22-,26+/m0/s1.
What are the key properties of (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 492.53 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125427985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).