(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24N4O3 — CID 135848779

IUPAC(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1O
InChIInChI=1S/C24H24N4O3/c1-24(2)12-16-20(18(30)13-24)21(15-9-10-19(31-3)17(29)11-15)28-23(25-16)26-22(27-28)14-7-5-4-6-8-14/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m1/s1
InChIKeyVSKWZBJPVJLOBI-OAQYLSRUSA-N
MW416.48 g/mol
LogP4.32
Rot. Bonds3

About (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135848779) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135848779
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1O
InChIInChI=1S/C24H24N4O3/c1-24(2)12-16-20(18(30)13-24)21(15-9-10-19(31-3)17(29)11-15)28-23(25-16)26-22(27-28)14-7-5-4-6-8-14/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m1/s1
InChIKeyVSKWZBJPVJLOBI-OAQYLSRUSA-N
XLogP4.32
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3,4-dimethoxyphenyl)-6,6-dimethyl-2-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135819221
9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
2-(3-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135685947
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8-one
CID 135646068
(9S)-9-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712370
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135848779) is (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1O.
What is the InChIKey of (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VSKWZBJPVJLOBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(2)12-16-20(18(30)13-24)21(15-9-10-19(31-3)17(29)11-15)28-23(25-16)26-22(27-28)14-7-5-4-6-8-14/h4-11,21,29H,12-13H2,1-3H3,(H,25,26,27)/t21-/m1/s1.
What are the key properties of (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(3-hydroxy-4-methoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135848779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).