[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

C36H32Cl2N4OS — CID 23577718

IUPAC[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CNCCSCc3ccccc3)cc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C36H32Cl2N4OS/c1-42-24-40-22-35(42)36(43,27-10-13-29(37)14-11-27)28-12-15-34-33(19-28)32(26-8-5-9-30(38)18-26)20-31(41-34)21-39-16-17-44-23-25-6-3-2-4-7-25/h2-15,18-20,22,24,39,43H,16-17,21,23H2,1H3
InChIKeyXWBDMVFJCSPZQW-UHFFFAOYSA-N
MW639.65 g/mol
LogP8.25
Rot. Bonds11

About [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol

[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 23577718) has the molecular formula C36H32Cl2N4OS and a molecular weight of 639.65 g/mol. Its IUPAC name is [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID23577718
Molecular FormulaC36H32Cl2N4OS
Molecular Weight639.65 g/mol
Exact Mass638.17
IUPAC Name[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CNCCSCc3ccccc3)cc(-c3cccc(Cl)c3)c2c1
InChIInChI=1S/C36H32Cl2N4OS/c1-42-24-40-22-35(42)36(43,27-10-13-29(37)14-11-27)28-12-15-34-33(19-28)32(26-8-5-9-30(38)18-26)20-31(41-34)21-39-16-17-44-23-25-6-3-2-4-7-25/h2-15,18-20,22,24,39,43H,16-17,21,23H2,1H3
InChIKeyXWBDMVFJCSPZQW-UHFFFAOYSA-N
XLogP8.25
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]urea
CID 23577728
[4-(3-chlorophenyl)-2-methoxyquinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
CID 22048468
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]furan-3-carboxamide
CID 23577815
4-(3-chlorophenyl)-6-[hydroxy-[4-[(2-hydroxyethylamino)methyl]phenyl]-(3-methylimidazol-4-yl)methyl]-1-methylquinolin-2-one
CID 58799365
1-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinazolin-2-yl]-3-phenylthiourea
CID 23577714
(3-benzyl-2,4-dimethylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 74220812
[3-benzyl-4-chloro-2-(diethylamino)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 149214140
4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one
CID 59334692
(4-chloro-2-methoxy-3-phenylquinolin-6-yl)-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol
CID 118014397
(4-chlorophenyl)-[4-(3,5-dimethylphenyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)methanol
CID 46236886
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide
CID 23577809
6-[hydroxy-(3-methylimidazol-4-yl)-[4-[(2-phenylethylamino)methyl]phenyl]methyl]-1-methyl-4-(3-methylphenyl)quinolin-2-one
CID 142129164

Frequently Asked Questions

What is the IUPAC name of [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol (CID 23577718) is [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(CNCCSCc3ccccc3)cc(-c3cccc(Cl)c3)c2c1.
What is the InChIKey of [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is XWBDMVFJCSPZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2N4OS/c1-42-24-40-22-35(42)36(43,27-10-13-29(37)14-11-27)28-12-15-34-33(19-28)32(26-8-5-9-30(38)18-26)20-31(41-34)21-39-16-17-44-23-25-6-3-2-4-7-25/h2-15,18-20,22,24,39,43H,16-17,21,23H2,1H3.
What are the key properties of [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol?
[2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 639.65 g/mol, XLogP of 8.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-benzylsulfanylethylamino)methyl]-4-(3-chlorophenyl)quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 23577718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).