[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol

C28H28ClN5O4S — CID 74220882

IUPAC[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3cncn3C)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H28ClN5O4S/c1-17-10-19(28(35,23-13-30-15-33(23)2)24-14-31-16-34(24)3)12-21-25(29)22(27(38-4)32-26(17)21)11-18-6-8-20(9-7-18)39(5,36)37/h6-10,12-16,35H,11H2,1-5H3
InChIKeyWXTGFUGCKDNKFL-UHFFFAOYSA-N
MW566.08 g/mol
LogP3.95
Rot. Bonds7

About [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol

[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (PubChem CID 74220882) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
PubChem CID74220882
Molecular FormulaC28H28ClN5O4S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC Name[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2c(C)cc(C(O)(c3cncn3C)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H28ClN5O4S/c1-17-10-19(28(35,23-13-30-15-33(23)2)24-14-31-16-34(24)3)12-21-25(29)22(27(38-4)32-26(17)21)11-18-6-8-20(9-7-18)39(5,36)37/h6-10,12-16,35H,11H2,1-5H3
InChIKeyWXTGFUGCKDNKFL-UHFFFAOYSA-N
XLogP3.95
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.08
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (CID 74220882) is [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is COc1nc2c(C)cc(C(O)(c3cncn3C)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The InChIKey is WXTGFUGCKDNKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c1-17-10-19(28(35,23-13-30-15-33(23)2)24-14-31-16-34(24)3)12-21-25(29)22(27(38-4)32-26(17)21)11-18-6-8-20(9-7-18)39(5,36)37/h6-10,12-16,35H,11H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol has a molecular weight of 566.08 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-8-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74220882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).