(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone

C27H26N2O — CID 17240882

About (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone

(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone (PubChem CID 17240882) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone
• PubChem CID: 17240882
• Molecular Formula: C27H26N2O
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.20
• IUPAC Name: (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2)N1CCCC1
• InChI: InChI=1S/C27H26N2O/c30-27(29-14-3-4-15-29)21-12-13-25-24(17-21)22-8-5-9-23(22)26(28-25)20-11-10-18-6-1-2-7-19(18)16-20/h1-2,5-8,10-13,16-17,22-23,26,28H,3-4,9,14-15H2
• InChIKey: WHIMTYCQKGTUED-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone?

The IUPAC name of (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone (CID 17240882) is (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone.

What is the SMILES notation for (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone?

The canonical SMILES for (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone is O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc3ccccc3c1)N2)N1CCCC1.

What is the InChIKey of (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone?

The InChIKey is WHIMTYCQKGTUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O/c30-27(29-14-3-4-15-29)21-12-13-25-24(17-21)22-8-5-9-23(22)26(28-25)20-11-10-18-6-1-2-7-19(18)16-20/h1-2,5-8,10-13,16-17,22-23,26,28H,3-4,9,14-15H2.

What are the key properties of (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone?

(4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 394.52 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-naphthalen-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17240882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).