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

C24H22N4O5 — CID 135913543

IUPAC4-[(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
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-19-8-7-15(11-20(19)33-2)16-9-17-21(18(29)10-16)22(28-24(27-17)25-12-26-28)13-3-5-14(6-4-13)23(30)31/h3-8,11-12,16,22H,9-10H2,1-2H3,(H,30,31)(H,25,26,27)/t16-,22-/m1/s1
InChIKeyRDOFONSKUBGQBN-OPAMFIHVSA-N
MW446.46 g/mol
LogP3.41
Rot. Bonds5

About 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

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 (PubChem CID 135913543) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID135913543
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name4-[(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
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC
InChIInChI=1S/C24H22N4O5/c1-32-19-8-7-15(11-20(19)33-2)16-9-17-21(18(29)10-16)22(28-24(27-17)25-12-26-28)13-3-5-14(6-4-13)23(30)31/h3-8,11-12,16,22H,9-10H2,1-2H3,(H,30,31)(H,25,26,27)/t16-,22-/m1/s1
InChIKeyRDOFONSKUBGQBN-OPAMFIHVSA-N
XLogP3.41
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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)-6,9-bis(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914338
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914192
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913566
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852543
(6R,9S)-6-(3,4-dimethoxyphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136852540
(6S,9S)-6-(3,4-dimethoxyphenyl)-9-(3-fluorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914322
(6R,9R)-9-(2,5-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913562
(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
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611432
(6R,9S)-9-(2-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135879020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(=O)O)cc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is RDOFONSKUBGQBN-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-32-19-8-7-15(11-20(19)33-2)16-9-17-21(18(29)10-16)22(28-24(27-17)25-12-26-28)13-3-5-14(6-4-13)23(30)31/h3-8,11-12,16,22H,9-10H2,1-2H3,(H,30,31)(H,25,26,27)/t16-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135913543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).