(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

C27H28N4O2 — CID 136777332

IUPAC(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)c1
InChIInChI=1S/C27H28N4O2/c1-16-8-7-10-18(12-16)24-23-21(13-27(3,4)14-22(23)32)29-25-19(15-28-31(24)25)26(33)30-20-11-6-5-9-17(20)2/h5-12,15,24,29H,13-14H2,1-4H3,(H,30,33)/t24-/m1/s1
InChIKeyZWXQAHWHZDTBJO-XMMPIXPASA-N
MW440.55 g/mol
LogP5.41
Rot. Bonds3

About (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide

(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 136777332) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID136777332
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)c1
InChIInChI=1S/C27H28N4O2/c1-16-8-7-10-18(12-16)24-23-21(13-27(3,4)14-22(23)32)29-25-19(15-28-31(24)25)26(33)30-20-11-6-5-9-17(20)2/h5-12,15,24,29H,13-14H2,1-4H3,(H,30,33)/t24-/m1/s1
InChIKeyZWXQAHWHZDTBJO-XMMPIXPASA-N
XLogP5.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868036
6,6-dimethyl-N-(4-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656570
(9R)-6,6-dimethyl-8-oxo-N,9-diphenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868032
(9R)-9-(3-hydroxyphenyl)-N-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777343
N-(2-methylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656580
(4R)-2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1136615
2,7,7-trimethyl-N-(2-methylphenyl)-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 3142917
6,6-dimethyl-8-oxo-N-phenyl-9-pyridin-4-yl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969893
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658721
9-(4-fluorophenyl)-N-(2-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969909
9-(3,4-difluorophenyl)-N-(3,4-dimethylphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656600
4-[(9R)-3-[(2-methylphenyl)carbamoyl]-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazolin-9-yl]benzoic acid
CID 136868216

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (CID 136777332) is (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is Cc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4C)cnn32)c1.
What is the InChIKey of (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is ZWXQAHWHZDTBJO-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28N4O2/c1-16-8-7-10-18(12-16)24-23-21(13-27(3,4)14-22(23)32)29-25-19(15-28-31(24)25)26(33)30-20-11-6-5-9-17(20)2/h5-12,15,24,29H,13-14H2,1-4H3,(H,30,33)/t24-/m1/s1.
What are the key properties of (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
(9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-6,6-dimethyl-N-(2-methylphenyl)-9-(3-methylphenyl)-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 136777332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).