N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide

C27H25N3O4 — CID 17241066

About N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide

N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide (PubChem CID 17241066) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide
• PubChem CID: 17241066
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2
• InChI: InChI=1S/C27H25N3O4/c31-25-13-11-19(30(33)34)16-23(25)27-21-8-4-7-20(21)22-15-18(10-12-24(22)29-27)28-26(32)14-9-17-5-2-1-3-6-17/h1-7,10-13,15-16,20-21,27,29,31H,8-9,14H2,(H,28,32)
• InChIKey: FCFUTQNDFQAKSV-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 104.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide?

The IUPAC name of N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide (CID 17241066) is N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide?

The canonical SMILES for N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1O)N2.

What is the InChIKey of N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide?

The InChIKey is FCFUTQNDFQAKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-25-13-11-19(30(33)34)16-23(25)27-21-8-4-7-20(21)22-15-18(10-12-24(22)29-27)28-26(32)14-9-17-5-2-1-3-6-17/h1-7,10-13,15-16,20-21,27,29,31H,8-9,14H2,(H,28,32).

What are the key properties of N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide?

N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide has a molecular weight of 455.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-hydroxy-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-3-phenylpropanamide is sourced from PubChem (CID 17241066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).