4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C27H35N3O — CID 17237334

About 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17237334) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17237334
• Molecular Formula: C27H35N3O
• Molecular Weight: 417.60 g/mol
• Exact Mass: 417.28
• IUPAC Name: 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CCCN(CCC)C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(N(C)C)cc1)N2
• InChI: InChI=1S/C27H35N3O/c1-5-16-30(17-6-2)27(31)20-12-15-25-24(18-20)22-8-7-9-23(22)26(28-25)19-10-13-21(14-11-19)29(3)4/h7-8,10-15,18,22-23,26,28H,5-6,9,16-17H2,1-4H3
• InChIKey: AXEGJRCFYVLTHN-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.60
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17237334) is 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CCCN(CCC)C(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(N(C)C)cc1)N2.

What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is AXEGJRCFYVLTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-5-16-30(17-6-2)27(31)20-12-15-25-24(18-20)22-8-7-9-23(22)26(28-25)19-10-13-21(14-11-19)29(3)4/h7-8,10-15,18,22-23,26,28H,5-6,9,16-17H2,1-4H3.

What are the key properties of 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 417.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)phenyl]-N,N-dipropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17237334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).