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

C29H36N2O4 — CID 17236942

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

N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17236942) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17236942
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: COc1cc(C2Nc3c(C(=O)N(C)C4CCCCC4)cccc3C3C=CCC32)cc(OC)c1OC
• InChI: InChI=1S/C29H36N2O4/c1-31(19-10-6-5-7-11-19)29(32)23-15-9-14-22-20-12-8-13-21(20)26(30-27(22)23)18-16-24(33-2)28(35-4)25(17-18)34-3/h8-9,12,14-17,19-21,26,30H,5-7,10-11,13H2,1-4H3
• InChIKey: YHCGJKFIOXTSGN-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17236942) is N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is COc1cc(C2Nc3c(C(=O)N(C)C4CCCCC4)cccc3C3C=CCC32)cc(OC)c1OC.

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

The InChIKey is YHCGJKFIOXTSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-31(19-10-6-5-7-11-19)29(32)23-15-9-14-22-20-12-8-13-21(20)26(30-27(22)23)18-16-24(33-2)28(35-4)25(17-18)34-3/h8-9,12,14-17,19-21,26,30H,5-7,10-11,13H2,1-4H3.

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

N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-methyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17236942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).