(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H22N4O3 — CID 135676445

IUPAC(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C23H22N4O3/c1-29-19-10-6-9-16(22(19)30-2)21-20-17(26-23-24-13-25-27(21)23)11-15(12-18(20)28)14-7-4-3-5-8-14/h3-10,13,15,21H,11-12H2,1-2H3,(H,24,25,26)/t15-,21-/m0/s1
InChIKeyUQWXAIIGKYETIF-BTYIYWSLSA-N
MW402.45 g/mol
LogP3.71
Rot. Bonds4

About (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135676445) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135676445
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC
InChIInChI=1S/C23H22N4O3/c1-29-19-10-6-9-16(22(19)30-2)21-20-17(26-23-24-13-25-27(21)23)11-15(12-18(20)28)14-7-4-3-5-8-14/h3-10,13,15,21H,11-12H2,1-2H3,(H,24,25,26)/t15-,21-/m0/s1
InChIKeyUQWXAIIGKYETIF-BTYIYWSLSA-N
XLogP3.71
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(6R,9R)-9-(2,3-dimethoxyphenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135552899
(6S,9R)-6-(4-fluorophenyl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554658
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913435
(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136698898
9-(2-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4859572
(6R,9S)-9-(2-chlorophenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787603
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611426
(6S,9S)-6-(2,4-dimethoxyphenyl)-9-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611472
(6R,9R)-9-(4-phenylphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913675
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611428

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135676445) is (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC.
What is the InChIKey of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UQWXAIIGKYETIF-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-29-19-10-6-9-16(22(19)30-2)21-20-17(26-23-24-13-25-27(21)23)11-15(12-18(20)28)14-7-4-3-5-8-14/h3-10,13,15,21H,11-12H2,1-2H3,(H,24,25,26)/t15-,21-/m0/s1.
What are the key properties of (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 402.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(2,3-dimethoxyphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135676445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).