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

IUPAC6-[(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
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2ccccc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=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-
InChIKeyHJSQVMHWBHGSIA-BGDIREAQSA-N
MW605.18 g/mol
LogP6.30
Rot. Bonds11

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 Name6-[(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 CID89383191
Molecular FormulaC37H37ClN4O2
Molecular Weight605.18 g/mol
Exact Mass604.26
IUPAC Name6-[(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
SMILESC=CN(C)/C(=C\N)C(O)(c1ccc(CNCCc2ccccc2)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIInChI=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-
InChIKeyHJSQVMHWBHGSIA-BGDIREAQSA-N
XLogP6.30
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.18
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).