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

C33H32N2O — CID 17243704

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

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 17243704) has the molecular formula C33H32N2O and a molecular weight of 472.63 g/mol. Its IUPAC name is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 17243704
• Molecular Formula: C33H32N2O
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.25
• IUPAC Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone
• SMILES: CC1CCN(C(=O)c2cccc3c2NC(c2c4ccccc4cc4ccccc24)C2CC=CC32)CC1
• InChI: InChI=1S/C33H32N2O/c1-21-16-18-35(19-17-21)33(36)29-15-7-13-27-26-12-6-14-28(26)32(34-31(27)29)30-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)30/h2-13,15,20-21,26,28,32,34H,14,16-19H2,1H3
• InChIKey: OSSCBVQCHBHHOQ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	7.69
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)-(4-methylpiperidin-1-yl)methanone?

The IUPAC name of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone (CID 17243704) is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone.

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

The canonical SMILES for (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc3c2NC(c2c4ccccc4cc4ccccc24)C2CC=CC32)CC1.

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

The InChIKey is OSSCBVQCHBHHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O/c1-21-16-18-35(19-17-21)33(36)29-15-7-13-27-26-12-6-14-28(26)32(34-31(27)29)30-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)30/h2-13,15,20-21,26,28,32,34H,14,16-19H2,1H3.

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

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 472.63 g/mol, XLogP of 7.69, 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)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 17243704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).