(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

C26H27N3O2 — CID 136793488

IUPAC(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(-c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C26H27N3O2/c1-16-5-7-17(8-6-16)20-13-23-27-21-14-26(2,3)15-22(30)24(21)25(29(23)28-20)18-9-11-19(31-4)12-10-18/h5-13,25,27H,14-15H2,1-4H3/t25-/m1/s1
InChIKeyPJHFZPZSILMDFK-RUZDIDTESA-N
MW413.52 g/mol
LogP5.53
Rot. Bonds3

About (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one

(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (PubChem CID 136793488) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
PubChem CID136793488
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(-c4ccc(C)cc4)nn32)cc1
InChIInChI=1S/C26H27N3O2/c1-16-5-7-17(8-6-16)20-13-23-27-21-14-26(2,3)15-22(30)24(21)25(29(23)28-20)18-9-11-19(31-4)12-10-18/h5-13,25,27H,14-15H2,1-4H3/t25-/m1/s1
InChIKeyPJHFZPZSILMDFK-RUZDIDTESA-N
XLogP5.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-dimethyl-9-(4-nitrophenyl)-2-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
CID 135929078
(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-(4-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-8-one
CID 137234417
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
2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765736
2-(2-methoxyphenyl)-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135700234
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611583
6,6-dimethyl-9-(4-methylphenyl)-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160653
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
(9S)-9-(4-methoxyphenyl)-6,6-dimethyl-2-prop-2-enylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135701517
2-(3-methoxyphenyl)-6,6-dimethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135739987
(9R)-2-(4-methoxyphenyl)-6,6-dimethyl-9-pyridin-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753778

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one (CID 136793488) is (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(-c4ccc(C)cc4)nn32)cc1.
What is the InChIKey of (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
The InChIKey is PJHFZPZSILMDFK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-5-7-17(8-6-16)20-13-23-27-21-14-26(2,3)15-22(30)24(21)25(29(23)28-20)18-9-11-19(31-4)12-10-18/h5-13,25,27H,14-15H2,1-4H3/t25-/m1/s1.
What are the key properties of (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one?
(9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one has a molecular weight of 413.52 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(4-methoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136793488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).