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

C30H27N3O2 — CID 136836187

IUPAC(9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O2/c1-20-27(22-11-6-3-7-12-22)30-31-25-13-8-14-26(34)28(25)29(33(30)32-20)23-15-17-24(18-16-23)35-19-21-9-4-2-5-10-21/h2-7,9-12,15-18,29,31H,8,13-14,19H2,1H3/t29-/m0/s1
InChIKeyJBRUYWUWMDFGHH-LJAQVGFWSA-N
MW461.57 g/mol
LogP6.46
Rot. Bonds5

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

(9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (PubChem CID 136836187) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
PubChem CID136836187
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name(9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
SMILESCc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O2/c1-20-27(22-11-6-3-7-12-22)30-31-25-13-8-14-26(34)28(25)29(33(30)32-20)23-15-17-24(18-16-23)35-19-21-9-4-2-5-10-21/h2-7,9-12,15-18,29,31H,8,13-14,19H2,1H3/t29-/m0/s1
InChIKeyJBRUYWUWMDFGHH-LJAQVGFWSA-N
XLogP6.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[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

2-(4-methylphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822988
(9S)-2-methyl-3-phenyl-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
CID 135817084
2-(3-methoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135796186
2-(3,5-dimethoxyphenyl)-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135734383
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
2-(4-ethoxyphenyl)-9-(3-ethoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135553764
2-benzylsulfanyl-9-(4-ethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4025739
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(3-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765806
(9R)-9-(3-ethoxy-4-phenylmethoxyphenyl)-2-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1188690
2-(3,4-dimethylphenyl)-9-(3-methoxy-4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135718839
9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765636
9-(4-ethoxyphenyl)-2-(3-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135609122

Frequently Asked Questions

What is the IUPAC name of (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one (CID 136836187) is (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is JBRUYWUWMDFGHH-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27N3O2/c1-20-27(22-11-6-3-7-12-22)30-31-25-13-8-14-26(34)28(25)29(33(30)32-20)23-15-17-24(18-16-23)35-19-21-9-4-2-5-10-21/h2-7,9-12,15-18,29,31H,8,13-14,19H2,1H3/t29-/m0/s1.
What are the key properties of (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one?
(9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.57 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2-methyl-3-phenyl-9-(4-phenylmethoxyphenyl)-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136836187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).