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

C29H30N2O3 — CID 17241912

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

N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (PubChem CID 17241912) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• PubChem CID: 17241912
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide
• SMILES: COc1ccc(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)cc1OC
• InChI: InChI=1S/C29H30N2O3/c1-31(18-19-9-5-4-6-10-19)29(32)24-14-8-13-23-21-11-7-12-22(21)27(30-28(23)24)20-15-16-25(33-2)26(17-20)34-3/h4-11,13-17,21-22,27,30H,12,18H2,1-3H3
• InChIKey: WFCRZHPUYAQWOS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.80
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-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide?

The IUPAC name of N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide (CID 17241912) is N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide.

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

The canonical SMILES for N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is COc1ccc(C2Nc3c(C(=O)N(C)Cc4ccccc4)cccc3C3C=CCC32)cc1OC.

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

The InChIKey is WFCRZHPUYAQWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-31(18-19-9-5-4-6-10-19)29(32)24-14-8-13-23-21-11-7-12-22(21)27(30-28(23)24)20-15-16-25(33-2)26(17-20)34-3/h4-11,13-17,21-22,27,30H,12,18H2,1-3H3.

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

N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(3,4-dimethoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxamide is sourced from PubChem (CID 17241912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).