(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C23H25N3O — CID 67990399

IUPAC(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1ccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)cc1
InChIInChI=1S/C23H25N3O/c1-14-6-8-15(9-7-14)19-17-10-11-18-22(2,3)21(27)16(13-24)12-23(18,4)20(17)25-26(19)5/h6-9,12,18H,10-11H2,1-5H3/t18-,23-/m0/s1
InChIKeyYUFRHOZZTYGNIF-MBSDFSHPSA-N
MW359.47 g/mol
LogP4.27
Rot. Bonds1

About (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 67990399) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID67990399
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC Name(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1ccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)cc1
InChIInChI=1S/C23H25N3O/c1-14-6-8-15(9-7-14)19-17-10-11-18-22(2,3)21(27)16(13-24)12-23(18,4)20(17)25-26(19)5/h6-9,12,18H,10-11H2,1-5H3/t18-,23-/m0/s1
InChIKeyYUFRHOZZTYGNIF-MBSDFSHPSA-N
XLogP4.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 67990399) is (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cc1ccc(-c2c3c(nn2C)[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC3)cc1.
What is the InChIKey of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is YUFRHOZZTYGNIF-MBSDFSHPSA-N. The full InChI is InChI=1S/C23H25N3O/c1-14-6-8-15(9-7-14)19-17-10-11-18-22(2,3)21(27)16(13-24)12-23(18,4)20(17)25-26(19)5/h6-9,12,18H,10-11H2,1-5H3/t18-,23-/m0/s1.
What are the key properties of (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 359.47 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 67990399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).