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

C31H28N2O2 — CID 17243694

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

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone (PubChem CID 17243694) has the molecular formula C31H28N2O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone
• PubChem CID: 17243694
• Molecular Formula: C31H28N2O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.22
• IUPAC Name: (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone
• SMILES: O=C(c1cccc2c1NC(c1c3ccccc3cc3ccccc13)C1CC=CC21)N1CCOCC1
• InChI: InChI=1S/C31H28N2O2/c34-31(33-15-17-35-18-16-33)27-14-6-12-25-24-11-5-13-26(24)30(32-29(25)27)28-22-9-3-1-7-20(22)19-21-8-2-4-10-23(21)28/h1-12,14,19,24,26,30,32H,13,15-18H2
• InChIKey: LIMUDMNZBWURJF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-morpholin-4-ylmethanone?

The IUPAC name of (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone (CID 17243694) is (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone.

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

The canonical SMILES for (4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone is O=C(c1cccc2c1NC(c1c3ccccc3cc3ccccc13)C1CC=CC21)N1CCOCC1.

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

The InChIKey is LIMUDMNZBWURJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2/c34-31(33-15-17-35-18-16-33)27-14-6-12-25-24-11-5-13-26(24)30(32-29(25)27)28-22-9-3-1-7-20(22)19-21-8-2-4-10-23(21)28/h1-12,14,19,24,26,30,32H,13,15-18H2.

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

(4-anthracen-9-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl)-morpholin-4-ylmethanone has a molecular weight of 460.58 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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)-morpholin-4-ylmethanone is sourced from PubChem (CID 17243694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).