6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile

C33H41N3S — CID 146538813

IUPAC6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile
SMILESCC12C=CCCC1N(C1C=CCC(C3=CC(C#N)CCN3)C1)C1C=CC3=C(C12)S(C)(C)C1=C3C=CCC1
InChIInChI=1S/C33H41N3S/c1-33-17-7-6-13-30(33)36(24-10-8-9-23(20-24)27-19-22(21-34)16-18-35-27)28-15-14-26-25-11-4-5-12-29(25)37(2,3)32(26)31(28)33/h4,7-8,10-11,14-15,17,19,22-24,28,30-31,35H,5-6,9,12-13,16,18,20H2,1-3H3
InChIKeyXTDSZUDCBVXZIL-UHFFFAOYSA-N
MW511.78 g/mol
LogP6.87
Rot. Bonds2

About 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile

6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile (PubChem CID 146538813) has the molecular formula C33H41N3S and a molecular weight of 511.78 g/mol. Its IUPAC name is 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile
PubChem CID146538813
Molecular FormulaC33H41N3S
Molecular Weight511.78 g/mol
Exact Mass511.30
IUPAC Name6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile
SMILESCC12C=CCCC1N(C1C=CCC(C3=CC(C#N)CCN3)C1)C1C=CC3=C(C12)S(C)(C)C1=C3C=CCC1
InChIInChI=1S/C33H41N3S/c1-33-17-7-6-13-30(33)36(24-10-8-9-23(20-24)27-19-22(21-34)16-18-35-27)28-15-14-26-25-11-4-5-12-29(25)37(2,3)32(26)31(28)33/h4,7-8,10-11,14-15,17,19,22-24,28,30-31,35H,5-6,9,12-13,16,18,20H2,1-3H3
InChIKeyXTDSZUDCBVXZIL-UHFFFAOYSA-N
XLogP6.87
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile with MolForge

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Related Compounds

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CID 145430262
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CID 146490444

Frequently Asked Questions

What is the IUPAC name of 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile?
The IUPAC name of 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile (CID 146538813) is 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile.
What is the SMILES notation for 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile?
The canonical SMILES for 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile is CC12C=CCCC1N(C1C=CCC(C3=CC(C#N)CCN3)C1)C1C=CC3=C(C12)S(C)(C)C1=C3C=CCC1.
What is the InChIKey of 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile?
The InChIKey is XTDSZUDCBVXZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3S/c1-33-17-7-6-13-30(33)36(24-10-8-9-23(20-24)27-19-22(21-34)16-18-35-27)28-15-14-26-25-11-4-5-12-29(25)37(2,3)32(26)31(28)33/h4,7-8,10-11,14-15,17,19,22-24,28,30-31,35H,5-6,9,12-13,16,18,20H2,1-3H3.
What are the key properties of 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile?
6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile has a molecular weight of 511.78 g/mol, XLogP of 6.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(12,12,12c-trimethyl-4,4a,5a,10,11,12b-hexahydro-3H-[1]benzothiolo[3,2-c]carbazol-5-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydropyridine-4-carbonitrile is sourced from PubChem (CID 146538813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).