(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C32H27N3O — CID 153375659

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C32H27N3O/c1-21-28-18-17-27-29(24-11-7-4-8-12-24)34-35(31(27)32(28,2)19-25(20-33)30(21)36)26-15-13-23(14-16-26)22-9-5-3-6-10-22/h3-16,19,21,28H,17-18H2,1-2H3/t21-,28-,32-/m1/s1
InChIKeyXDSXEHFNNXQWOU-NTYRGRDKSA-N
MW469.59 g/mol
LogP6.70
Rot. Bonds3

About (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375659) has the molecular formula C32H27N3O and a molecular weight of 469.59 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375659
Molecular FormulaC32H27N3O
Molecular Weight469.59 g/mol
Exact Mass469.22
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12
InChIInChI=1S/C32H27N3O/c1-21-28-18-17-27-29(24-11-7-4-8-12-24)34-35(31(27)32(28,2)19-25(20-33)30(21)36)26-15-13-23(14-16-26)22-9-5-3-6-10-22/h3-16,19,21,28H,17-18H2,1-2H3/t21-,28-,32-/m1/s1
InChIKeyXDSXEHFNNXQWOU-NTYRGRDKSA-N
XLogP6.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5aR,6R,9aS)-1-[4-[2-(fluoromethyl)-4-pyridinyl]phenyl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379873
(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375690
(5aR)-1-(4-fluorophenyl)-9a-methyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 166746515
(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685394
(5aR,6R,9aS)-9a-methyl-3-(4-methylphenyl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-6-propyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 157081162
(6aR,7R,10aS)-2-cyclohexyl-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502774
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685485
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57384148
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 77393164

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375659) is (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is XDSXEHFNNXQWOU-NTYRGRDKSA-N. The full InChI is InChI=1S/C32H27N3O/c1-21-28-18-17-27-29(24-11-7-4-8-12-24)34-35(31(27)32(28,2)19-25(20-33)30(21)36)26-15-13-23(14-16-26)22-9-5-3-6-10-22/h3-16,19,21,28H,17-18H2,1-2H3/t21-,28-,32-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).