(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C29H29N3O — CID 153375690

IUPAC(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC(C)c1ccc(-n2nc3c(c2-c2ccccc2)CCC2C(C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C29H29N3O/c1-18(2)20-10-12-23(13-11-20)32-26(21-8-6-5-7-9-21)24-14-15-25-19(3)27(33)22(17-30)16-29(25,4)28(24)31-32/h5-13,16,18-19,25H,14-15H2,1-4H3/t19?,25?,29-/m1/s1
InChIKeyYQYSTJIONHUJPC-LDZQUKMZSA-N
MW435.57 g/mol
LogP6.15
Rot. Bonds3

About (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375690) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375690
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC(C)c1ccc(-n2nc3c(c2-c2ccccc2)CCC2C(C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C29H29N3O/c1-18(2)20-10-12-23(13-11-20)32-26(21-8-6-5-7-9-21)24-14-15-25-19(3)27(33)22(17-30)16-29(25,4)28(24)31-32/h5-13,16,18-19,25H,14-15H2,1-4H3/t19?,25?,29-/m1/s1
InChIKeyYQYSTJIONHUJPC-LDZQUKMZSA-N
XLogP6.15
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375690) is (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CC(C)c1ccc(-n2nc3c(c2-c2ccccc2)CCC2C(C)C(=O)C(C#N)=C[C@@]32C)cc1.
What is the InChIKey of (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is YQYSTJIONHUJPC-LDZQUKMZSA-N. The full InChI is InChI=1S/C29H29N3O/c1-18(2)20-10-12-23(13-11-20)32-26(21-8-6-5-7-9-21)24-14-15-25-19(3)27(33)22(17-30)16-29(25,4)28(24)31-32/h5-13,16,18-19,25H,14-15H2,1-4H3/t19?,25?,29-/m1/s1.
What are the key properties of (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 435.57 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-6,9a-dimethyl-7-oxo-3-phenyl-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).