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

C34H38ClN5O2 — CID 89383231

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

6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (PubChem CID 89383231) has the molecular formula C34H38ClN5O2 and a molecular weight of 584.16 g/mol. Its IUPAC name is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
• PubChem CID: 89383231
• Molecular Formula: C34H38ClN5O2
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.27
• IUPAC Name: 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one
• SMILES: C=CN(C)/C(=C\N)C(O)(c1ccc(CN2CCN(C)CC2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
• InChI: InChI=1S/C34H38ClN5O2/c1-5-38(3)32(22-36)34(42,26-11-9-24(10-12-26)23-40-17-15-37(2)16-18-40)27-13-14-31-30(20-27)29(21-33(41)39(31)4)25-7-6-8-28(35)19-25/h5-14,19-22,42H,1,15-18,23,36H2,2-4H3/b32-22-
• InChIKey: JOUOCULKKWJBCN-JDCMOKTRSA-N
• XLogP: 4.72
• TPSA: 77.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one (CID 89383231) is 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)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-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is C=CN(C)/C(=C\N)C(O)(c1ccc(CN2CCN(C)CC2)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-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one?

The InChIKey is JOUOCULKKWJBCN-JDCMOKTRSA-N. The full InChI is InChI=1S/C34H38ClN5O2/c1-5-38(3)32(22-36)34(42,26-11-9-24(10-12-26)23-40-17-15-37(2)16-18-40)27-13-14-31-30(20-27)29(21-33(41)39(31)4)25-7-6-8-28(35)19-25/h5-14,19-22,42H,1,15-18,23,36H2,2-4H3/b32-22-.

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

6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one has a molecular weight of 584.16 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-hydroxy-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one is sourced from PubChem (CID 89383231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).