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

C37H36N4O — CID 124539823

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

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (PubChem CID 124539823) has the molecular formula C37H36N4O and a molecular weight of 552.72 g/mol. Its IUPAC name is N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
• PubChem CID: 124539823
• Molecular Formula: C37H36N4O
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
• SMILES: C/C(=N/NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C37H36N4O/c1-25(30-18-19-35-34(22-30)32-12-7-13-33(32)36(38-35)28-9-3-2-4-10-28)39-40-37(42)29-16-14-26(15-17-29)23-41-21-20-27-8-5-6-11-31(27)24-41/h2-12,14-19,22,32-33,36,38H,13,20-21,23-24H2,1H3,(H,40,42)/b39-25-/t32-,33+,36+/m1/s1
• InChIKey: MWEXNKGSIVYRCJ-WSTUJXLBSA-N
• XLogP: 7.23
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide?

The IUPAC name of N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide (CID 124539823) is N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is C/C(=N/NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2.

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

The InChIKey is MWEXNKGSIVYRCJ-WSTUJXLBSA-N. The full InChI is InChI=1S/C37H36N4O/c1-25(30-18-19-35-34(22-30)32-12-7-13-33(32)36(38-35)28-9-3-2-4-10-28)39-40-37(42)29-16-14-26(15-17-29)23-41-21-20-27-8-5-6-11-31(27)24-41/h2-12,14-19,22,32-33,36,38H,13,20-21,23-24H2,1H3,(H,40,42)/b39-25-/t32-,33+,36+/m1/s1.

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

N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide has a molecular weight of 552.72 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[(3aS,4R,9bR)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is sourced from PubChem (CID 124539823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).