(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C36H36N6O2 — CID 134231791

IUPAC(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1cc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(Cn3nc(-c4ccccc4)c4c3[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC4)[C@@H]1C2
InChIInChI=1S/C36H36N6O2/c1-33(2)26-13-12-25-28(21-10-8-7-9-11-21)39-42(30(25)35(26,4)16-23(17-37)31(33)43)20-36(5)27-14-22-19-41(6)40-29(22)34(27,3)15-24(18-38)32(36)44/h7-11,15-16,19,26-27H,12-14,20H2,1-6H3/t26-,27+,34-,35-,36?/m0/s1
InChIKeyPQPYAUGIYOXGKO-DXWOEVAXSA-N
MW584.72 g/mol
LogP5.33
Rot. Bonds3

About (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 134231791) has the molecular formula C36H36N6O2 and a molecular weight of 584.72 g/mol. Its IUPAC name is (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID134231791
Molecular FormulaC36H36N6O2
Molecular Weight584.72 g/mol
Exact Mass584.29
IUPAC Name(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCn1cc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(Cn3nc(-c4ccccc4)c4c3[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC4)[C@@H]1C2
InChIInChI=1S/C36H36N6O2/c1-33(2)26-13-12-25-28(21-10-8-7-9-11-21)39-42(30(25)35(26,4)16-23(17-37)31(33)43)20-36(5)27-14-22-19-41(6)40-29(22)34(27,3)15-24(18-38)32(36)44/h7-11,15-16,19,26-27H,12-14,20H2,1-6H3/t26-,27+,34-,35-,36?/m0/s1
InChIKeyPQPYAUGIYOXGKO-DXWOEVAXSA-N
XLogP5.33
TPSA117.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57387200
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379840
2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 77393160
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 67990382
7,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 77393229
2-(2-chlorophenyl)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 77393232
(5aS,6S,9aR)-6-benzyl-2,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;N-methylhydroxylamine;tritiomethane
CID 167602326

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 134231791) is (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cn1cc2c(n1)[C@@]1(C)C=C(C#N)C(=O)C(C)(Cn3nc(-c4ccccc4)c4c3[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC4)[C@@H]1C2.
What is the InChIKey of (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is PQPYAUGIYOXGKO-DXWOEVAXSA-N. The full InChI is InChI=1S/C36H36N6O2/c1-33(2)26-13-12-25-28(21-10-8-7-9-11-21)39-42(30(25)35(26,4)16-23(17-37)31(33)43)20-36(5)27-14-22-19-41(6)40-29(22)34(27,3)15-24(18-38)32(36)44/h7-11,15-16,19,26-27H,12-14,20H2,1-6H3/t26-,27+,34-,35-,36?/m0/s1.
What are the key properties of (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 584.72 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-1-[[(4aR,8aS)-7-cyano-2,5,8a-trimethyl-6-oxo-4,4a-dihydroindeno[1,2-c]pyrazol-5-yl]methyl]-6,6,9a-trimethyl-7-oxo-3-phenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 134231791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).