(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C29H25N5O2 — CID 147593618

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1noc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)n1
InChIInChI=1S/C29H25N5O2/c1-17-24-14-13-23-25(28-31-18(2)33-36-28)32-34(27(23)29(24,3)15-21(16-30)26(17)35)22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-12,15,17,24H,13-14H2,1-3H3/t17-,24-,29-/m1/s1
InChIKeyFYTMHGPXOVFLEK-PMUKSZGUSA-N
MW475.55 g/mol
LogP5.39
Rot. Bonds3

About (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 147593618) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID147593618
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1noc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)n1
InChIInChI=1S/C29H25N5O2/c1-17-24-14-13-23-25(28-31-18(2)33-36-28)32-34(27(23)29(24,3)15-21(16-30)26(17)35)22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-12,15,17,24H,13-14H2,1-3H3/t17-,24-,29-/m1/s1
InChIKeyFYTMHGPXOVFLEK-PMUKSZGUSA-N
XLogP5.39
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[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 (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 147593618) is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1noc(-c2nn(-c3ccc(-c4ccccc4)cc3)c3c2CC[C@@H]2[C@@H](C)C(=O)C(C#N)=C[C@@]32C)n1.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is FYTMHGPXOVFLEK-PMUKSZGUSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-17-24-14-13-23-25(28-31-18(2)33-36-28)32-34(27(23)29(24,3)15-21(16-30)26(17)35)22-11-9-20(10-12-22)19-7-5-4-6-8-19/h4-12,15,17,24H,13-14H2,1-3H3/t17-,24-,29-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 475.55 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 147593618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).