4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

C36H32Cl2N4O2 — CID 11592576

IUPAC4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCOc1ccc([C@H](C)N[C@@](c2ccc(Cl)cc2)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C36H32Cl2N4O2/c1-23(24-8-15-30(44-4)16-9-24)40-36(34-21-39-22-41(34)2,26-10-13-28(37)14-11-26)27-12-17-33-32(19-27)31(20-35(43)42(33)3)25-6-5-7-29(38)18-25/h5-23,40H,1-4H3/t23-,36-/m0/s1
InChIKeyHUUOKCYPHBCWQG-LJJVSIPNSA-N
MW623.58 g/mol
LogP7.90
Rot. Bonds8

About 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one

4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (PubChem CID 11592576) has the molecular formula C36H32Cl2N4O2 and a molecular weight of 623.58 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
PubChem CID11592576
Molecular FormulaC36H32Cl2N4O2
Molecular Weight623.58 g/mol
Exact Mass622.19
IUPAC Name4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
SMILESCOc1ccc([C@H](C)N[C@@](c2ccc(Cl)cc2)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1
InChIInChI=1S/C36H32Cl2N4O2/c1-23(24-8-15-30(44-4)16-9-24)40-36(34-21-39-22-41(34)2,26-10-13-28(37)14-11-26)27-12-17-33-32(19-27)31(20-35(43)42(33)3)25-6-5-7-29(38)18-25/h5-23,40H,1-4H3/t23-,36-/m0/s1
InChIKeyHUUOKCYPHBCWQG-LJJVSIPNSA-N
XLogP7.90
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The IUPAC name of 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one (CID 11592576) is 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is COc1ccc([C@H](C)N[C@@](c2ccc(Cl)cc2)(c2ccc3c(c2)c(-c2cccc(Cl)c2)cc(=O)n3C)c2cncn2C)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
The InChIKey is HUUOKCYPHBCWQG-LJJVSIPNSA-N. The full InChI is InChI=1S/C36H32Cl2N4O2/c1-23(24-8-15-30(44-4)16-9-24)40-36(34-21-39-22-41(34)2,26-10-13-28(37)14-11-26)27-12-17-33-32(19-27)31(20-35(43)42(33)3)25-6-5-7-29(38)18-25/h5-23,40H,1-4H3/t23-,36-/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one?
4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one has a molecular weight of 623.58 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[(S)-(4-chlorophenyl)-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one is sourced from PubChem (CID 11592576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).