(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

C26H23N3O2 — CID 137349209

IUPAC(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)[C@H](C#N)C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1
InChIKeyNFNOOTFITPQOPV-OVTRCYTESA-N
MW409.49 g/mol
LogP4.17
Rot. Bonds2

About (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 137349209) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
PubChem CID137349209
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Name(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)[C@H](C#N)C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12
InChIInChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1
InChIKeyNFNOOTFITPQOPV-OVTRCYTESA-N
XLogP4.17
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile (CID 137349209) is (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)[C@H](C#N)C[C@]2(c3ccccc3)c3nn(C(=O)c4ccccc4)cc3CC[C@@H]12.
What is the InChIKey of (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is NFNOOTFITPQOPV-OVTRCYTESA-N. The full InChI is InChI=1S/C26H23N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,16-17,20,22H,12-14H2,1H3/t17-,20-,22-,26+/m0/s1.
What are the key properties of (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8S,9aS)-2-benzoyl-6-methyl-7-oxo-9a-phenyl-4,5,5a,6,8,9-hexahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 137349209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).