5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile

C39H43N3 — CID 147991489

IUPAC5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile
SMILESCC1(C)C2=C(CCC3=C2C2C=CC=CC2N3C2=CC(C3=CC(C4=CC(C#N)CN=C4)CCC3)=CCC2)C2CCC=CC21
InChIInChI=1S/C39H43N3/c1-39(2)34-15-5-3-13-31(34)32-17-18-36-37(38(32)39)33-14-4-6-16-35(33)42(36)30-12-8-11-28(21-30)26-9-7-10-27(20-26)29-19-25(22-40)23-41-24-29/h4-6,11,14-16,19-21,24-25,27,31,33-35H,3,7-10,12-13,17-18,23H2,1-2H3
InChIKeyIVDUMYUVKDMSIN-UHFFFAOYSA-N
MW553.79 g/mol
LogP8.86
Rot. Bonds3

About 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile

5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile (PubChem CID 147991489) has the molecular formula C39H43N3 and a molecular weight of 553.79 g/mol. Its IUPAC name is 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile
PubChem CID147991489
Molecular FormulaC39H43N3
Molecular Weight553.79 g/mol
Exact Mass553.35
IUPAC Name5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile
SMILESCC1(C)C2=C(CCC3=C2C2C=CC=CC2N3C2=CC(C3=CC(C4=CC(C#N)CN=C4)CCC3)=CCC2)C2CCC=CC21
InChIInChI=1S/C39H43N3/c1-39(2)34-15-5-3-13-31(34)32-17-18-36-37(38(32)39)33-14-4-6-16-35(33)42(36)30-12-8-11-28(21-30)26-9-7-10-27(20-26)29-19-25(22-40)23-41-24-29/h4-6,11,14-16,19-21,24-25,27,31,33-35H,3,7-10,12-13,17-18,23H2,1-2H3
InChIKeyIVDUMYUVKDMSIN-UHFFFAOYSA-N
XLogP8.86
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-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 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile?
The IUPAC name of 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile (CID 147991489) is 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile is CC1(C)C2=C(CCC3=C2C2C=CC=CC2N3C2=CC(C3=CC(C4=CC(C#N)CN=C4)CCC3)=CCC2)C2CCC=CC21.
What is the InChIKey of 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile?
The InChIKey is IVDUMYUVKDMSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3/c1-39(2)34-15-5-3-13-31(34)32-17-18-36-37(38(32)39)33-14-4-6-16-35(33)42(36)30-12-8-11-28(21-30)26-9-7-10-27(20-26)29-19-25(22-40)23-41-24-29/h4-6,11,14-16,19-21,24-25,27,31,33-35H,3,7-10,12-13,17-18,23H2,1-2H3.
What are the key properties of 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile?
5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile has a molecular weight of 553.79 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-(12,12-dimethyl-4a,6,7,7b,8,9,11a,12c-octahydroindeno[1,2-c]carbazol-5-yl)cyclohexa-1,5-dien-1-yl]cyclohex-2-en-1-yl]-2,3-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 147991489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).