6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

C37H37ClN4O2 — CID 89383191

About 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (PubChem CID 89383191) has the molecular formula C37H37ClN4O2 and a molecular weight of 605.18 g/mol. Its IUPAC name is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.

Molecular Properties

• Compound Name: 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
• PubChem CID: 89383191
• Molecular Formula: C37H37ClN4O2
• Molecular Weight: 605.18 g/mol
• Exact Mass: 604.26
• IUPAC Name: 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
• SMILES: C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2ccccc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
• InChI: InChI=1S/C37H37ClN4O2/c1-4-41(2)35(24-39)37(44,29-15-13-27(14-16-29)25-40-20-19-26-9-6-5-7-10-26)30-17-18-34-33(22-30)32(23-36(43)42(34)3)28-11-8-12-31(38)21-28/h4-18,21-24,40,44H,1,19-20,25,39H2,2-3H3/b35-24-
• InChIKey: HJSQVMHWBHGSIA-BGDIREAQSA-N
• XLogP: 6.30
• TPSA: 83.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.18
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?

The IUPAC name of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (CID 89383191) is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one.

What is the SMILES notation for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?

The canonical SMILES for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is C=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2ccccc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.

What is the InChIKey of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?

The InChIKey is HJSQVMHWBHGSIA-BGDIREAQSA-N. The full InChI is InChI=1S/C37H37ClN4O2/c1-4-41(2)35(24-39)37(44,29-15-13-27(14-16-29)25-40-20-19-26-9-6-5-7-10-26)30-17-18-34-33(22-30)32(23-36(43)42(34)3)28-11-8-12-31(38)21-28/h4-18,21-24,40,44H,1,19-20,25,39H2,2-3H3/b35-24-.

What are the key properties of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?

6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one has a molecular weight of 605.18 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(2-phenylethylamino)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 89383191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).