4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

C34H28N2O — CID 17243771

About 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide

4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (PubChem CID 17243771) has the molecular formula C34H28N2O and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• PubChem CID: 17243771
• Molecular Formula: C34H28N2O
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.22
• IUPAC Name: 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
• SMILES: CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1c3ccccc3cc3ccccc13)N2)c1ccccc1
• InChI: InChI=1S/C34H28N2O/c1-36(25-12-3-2-4-13-25)34(37)24-18-19-31-30(21-24)28-16-9-17-29(28)33(35-31)32-26-14-7-5-10-22(26)20-23-11-6-8-15-27(23)32/h2-16,18-21,28-29,33,35H,17H2,1H3
• InChIKey: MCWOUTRPFVKLHZ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	8.10
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-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The IUPAC name of 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide (CID 17243771) is 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide.

What is the SMILES notation for 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The canonical SMILES for 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is CN(C(=O)c1ccc2c(c1)C1C=CCC1C(c1c3ccccc3cc3ccccc13)N2)c1ccccc1.

What is the InChIKey of 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

The InChIKey is MCWOUTRPFVKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O/c1-36(25-12-3-2-4-13-25)34(37)24-18-19-31-30(21-24)28-16-9-17-29(28)33(35-31)32-26-14-7-5-10-22(26)20-23-11-6-8-15-27(23)32/h2-16,18-21,28-29,33,35H,17H2,1H3.

What are the key properties of 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide?

4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 8.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-9-yl-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide is sourced from PubChem (CID 17243771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).