4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one

C37H38ClN5O2 — CID 142076418

About 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one

4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one (PubChem CID 142076418) has the molecular formula C37H38ClN5O2 and a molecular weight of 620.20 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one
• PubChem CID: 142076418
• Molecular Formula: C37H38ClN5O2
• Molecular Weight: 620.20 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one
• SMILES: [H]/N=C/C(CC=C)C(NCc1ccc(OC)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1)c1cncn1C
• InChI: InChI=1S/C37H38ClN5O2/c1-4-6-29(20-39)37(35-22-40-24-42(35)2,41-21-25-11-14-31(45-3)15-12-25)28-13-16-34-33(18-28)32(27-7-5-8-30(38)17-27)19-36(44)43(34)23-26-9-10-26/h4-5,7-8,11-20,22,24,26,29,39,41H,1,6,9-10,21,23H2,2-3H3/b39-20+
• InChIKey: ZJNASTGRZBVGIO-JOXMEQDKSA-N
• XLogP: 7.35
• TPSA: 84.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.20
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one?

The IUPAC name of 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one (CID 142076418) is 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one.

What is the SMILES notation for 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one?

The canonical SMILES for 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one is [H]/N=C/C(CC=C)C(NCc1ccc(OC)cc1)(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1)c1cncn1C.

What is the InChIKey of 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one?

The InChIKey is ZJNASTGRZBVGIO-JOXMEQDKSA-N. The full InChI is InChI=1S/C37H38ClN5O2/c1-4-6-29(20-39)37(35-22-40-24-42(35)2,41-21-25-11-14-31(45-3)15-12-25)28-13-16-34-33(18-28)32(27-7-5-8-30(38)17-27)19-36(44)43(34)23-26-9-10-26/h4-5,7-8,11-20,22,24,26,29,39,41H,1,6,9-10,21,23H2,2-3H3/b39-20+.

What are the key properties of 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one?

4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one has a molecular weight of 620.20 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-1-(cyclopropylmethyl)-6-[2-methanimidoyl-1-[(4-methoxyphenyl)methylamino]-1-(3-methylimidazol-4-yl)pent-4-enyl]quinolin-2-one is sourced from PubChem (CID 142076418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).