N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide

C32H33ClN4O2 — CID 124539821

About N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide

N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 124539821) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 124539821
• Molecular Formula: C32H33ClN4O2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide
• SMILES: C/C(=N/NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2
• InChI: InChI=1S/C32H33ClN4O2/c1-21(35-36-32(38)23-11-9-22(10-12-23)20-37-15-17-39-18-16-37)24-13-14-30-28(19-24)25-6-4-7-26(25)31(34-30)27-5-2-3-8-29(27)33/h2-6,8-14,19,25-26,31,34H,7,15-18,20H2,1H3,(H,36,38)/b35-21-/t25-,26+,31-/m1/s1
• InChIKey: DCUNTJAFHLWMEA-HMDNGGLLSA-N
• XLogP: 6.15
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide (CID 124539821) is N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide is C/C(=N/NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2.

What is the InChIKey of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

The InChIKey is DCUNTJAFHLWMEA-HMDNGGLLSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c1-21(35-36-32(38)23-11-9-22(10-12-23)20-37-15-17-39-18-16-37)24-13-14-30-28(19-24)25-6-4-7-26(25)31(34-30)27-5-2-3-8-29(27)33/h2-6,8-14,19,25-26,31,34H,7,15-18,20H2,1H3,(H,36,38)/b35-21-/t25-,26+,31-/m1/s1.

What are the key properties of N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide?

N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 541.10 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 124539821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).