4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid

C25H24N4O6 — CID 135913594

IUPAC4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6/c1-33-19-10-16(11-20(34-2)23(19)35-3)15-8-17-21(18(30)9-15)22(29-25(28-17)26-12-27-29)13-4-6-14(7-5-13)24(31)32/h4-7,10-12,15,22H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)/t15-,22+/m0/s1
InChIKeyIVEBVCGPOONDQX-OYHNWAKOSA-N
MW476.49 g/mol
LogP3.42
Rot. Bonds6

About 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid

4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid (PubChem CID 135913594) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
PubChem CID135913594
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
SMILESCOc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C25H24N4O6/c1-33-19-10-16(11-20(34-2)23(19)35-3)15-8-17-21(18(30)9-15)22(29-25(28-17)26-12-27-29)13-4-6-14(7-5-13)24(31)32/h4-7,10-12,15,22H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)/t15-,22+/m0/s1
InChIKeyIVEBVCGPOONDQX-OYHNWAKOSA-N
XLogP3.42
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid with MolForge

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Related Compounds

4-[(6R,9R)-6-(3,4-dimethoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 135913543
(6S,9S)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913629
(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,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
(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
9-(2,4,5-trimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646210
(6S,9R)-9-pyridin-3-yl-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913646
(6S,9S)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338
(6S,9S)-9-(2,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913665
9-(2,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646190
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
methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 136785953

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The IUPAC name of 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid (CID 135913594) is 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid.
What is the SMILES notation for 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The canonical SMILES for 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid is COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
The InChIKey is IVEBVCGPOONDQX-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-33-19-10-16(11-20(34-2)23(19)35-3)15-8-17-21(18(30)9-15)22(29-25(28-17)26-12-27-29)13-4-6-14(7-5-13)24(31)32/h4-7,10-12,15,22H,8-9H2,1-3H3,(H,31,32)(H,26,27,28)/t15-,22+/m0/s1.
What are the key properties of 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid?
4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid has a molecular weight of 476.49 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S,9R)-8-oxo-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoic acid is sourced from PubChem (CID 135913594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).