(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone

C31H28N2O — CID 17243692

About (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone (PubChem CID 17243692) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone
• PubChem CID: 17243692
• Molecular Formula: C31H28N2O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.22
• IUPAC Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone
• SMILES: O=C(c1cccc2c1NC(c1c3ccccc3cc3ccccc13)C1CC=CC21)N1CCCC1
• InChI: InChI=1S/C31H28N2O/c34-31(33-17-5-6-18-33)27-16-8-14-25-24-13-7-15-26(24)30(32-29(25)27)28-22-11-3-1-9-20(22)19-21-10-2-4-12-23(21)28/h1-4,7-14,16,19,24,26,30,32H,5-6,15,17-18H2
• InChIKey: SBMPEFCCQPAGOI-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	7.06
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone?

The IUPAC name of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone (CID 17243692) is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone.

What is the SMILES notation for (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone?

The canonical SMILES for (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone is O=C(c1cccc2c1NC(c1c3ccccc3cc3ccccc13)C1CC=CC21)N1CCCC1.

What is the InChIKey of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone?

The InChIKey is SBMPEFCCQPAGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c34-31(33-17-5-6-18-33)27-16-8-14-25-24-13-7-15-26(24)30(32-29(25)27)28-22-11-3-1-9-20(22)19-21-10-2-4-12-23(21)28/h1-4,7-14,16,19,24,26,30,32H,5-6,15,17-18H2.

What are the key properties of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone?

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 444.58 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).