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

C26H26N4O2 — CID 136868036

IUPAC(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)c1
InChIInChI=1S/C26H26N4O2/c1-16-8-7-11-18(12-16)28-25(32)19-15-27-30-23(17-9-5-4-6-10-17)22-20(29-24(19)30)13-26(2,3)14-21(22)31/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyZWQGFFFWTRPOAI-HSZRJFAPSA-N
MW426.52 g/mol
LogP5.10
Rot. Bonds3

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

(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (PubChem CID 136868036) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
PubChem CID136868036
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
SMILESCc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)c1
InChIInChI=1S/C26H26N4O2/c1-16-8-7-11-18(12-16)28-25(32)19-15-27-30-23(17-9-5-4-6-10-17)22-20(29-24(19)30)13-26(2,3)14-21(22)31/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32)/t23-/m1/s1
InChIKeyZWQGFFFWTRPOAI-HSZRJFAPSA-N
XLogP5.10
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(9R)-6,6-dimethyl-8-oxo-N,9-diphenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136868032
6,6-dimethyl-N-(4-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656570
6,6-dimethyl-8-oxo-N-phenyl-9-pyridin-4-yl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135969893
(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
6,6-dimethyl-9-(4-methylsulfanylphenyl)-8-oxo-N-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656679
N-(3-methoxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656584
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135658721
ethyl 6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxylate
CID 137234501
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
9-(2-methylphenyl)-N-(3-methylphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 135656673
(9R)-N-(3,4-dimethylphenyl)-8-oxo-9-phenyl-5,6,7,9-tetrahydro-4H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 136777315
(7S)-7-(4-bromophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 136856767

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The IUPAC name of (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide (CID 136868036) is (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The canonical SMILES for (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is Cc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)c1.
What is the InChIKey of (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
The InChIKey is ZWQGFFFWTRPOAI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-16-8-7-11-18(12-16)28-25(32)19-15-27-30-23(17-9-5-4-6-10-17)22-20(29-24(19)30)13-26(2,3)14-21(22)31/h4-12,15,23,29H,13-14H2,1-3H3,(H,28,32)/t23-/m1/s1.
What are the key properties of (9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide?
(9R)-6,6-dimethyl-N-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 5.10, 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-(3-methylphenyl)-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 136868036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).