N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

C28H34N2O3 — CID 17241915

About N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide

N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17241915) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17241915
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: COc1ccc(C2Nc3c(C(=O)N(C)C4CCCCC4)cccc3C3C=CCC32)cc1OC
• InChI: InChI=1S/C28H34N2O3/c1-30(19-9-5-4-6-10-19)28(31)23-14-8-13-22-20-11-7-12-21(20)26(29-27(22)23)18-15-16-24(32-2)25(17-18)33-3/h7-8,11,13-17,19-21,26,29H,4-6,9-10,12H2,1-3H3
• InChIKey: PFWOWCWOKKPKGC-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17241915) is N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

What is the SMILES notation for N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The canonical SMILES for N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is COc1ccc(C2Nc3c(C(=O)N(C)C4CCCCC4)cccc3C3C=CCC32)cc1OC.

What is the InChIKey of N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The InChIKey is PFWOWCWOKKPKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-30(19-9-5-4-6-10-19)28(31)23-14-8-13-22-20-11-7-12-21(20)26(29-27(22)23)18-15-16-24(32-2)25(17-18)33-3/h7-8,11,13-17,19-21,26,29H,4-6,9-10,12H2,1-3H3.

What are the key properties of N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17241915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).