2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid

C27H30BrN3O5S — CID 67384338

IUPAC2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(Br)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C27H30BrN3O5S/c1-37(34,35)21-5-6-24-22(16-21)25(27(32)33)23(26(29-24)18-3-2-4-19(28)15-18)17-30-9-7-20(8-10-30)31-11-13-36-14-12-31/h2-6,15-16,20H,7-14,17H2,1H3,(H,32,33)
InChIKeyKPTYAVLIEHDQMO-UHFFFAOYSA-N
MW588.52 g/mol
LogP4.06
Rot. Bonds6

About 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid

2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid (PubChem CID 67384338) has the molecular formula C27H30BrN3O5S and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
PubChem CID67384338
Molecular FormulaC27H30BrN3O5S
Molecular Weight588.52 g/mol
Exact Mass587.11
IUPAC Name2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc2nc(-c3cccc(Br)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1
InChIInChI=1S/C27H30BrN3O5S/c1-37(34,35)21-5-6-24-22(16-21)25(27(32)33)23(26(29-24)18-3-2-4-19(28)15-18)17-30-9-7-20(8-10-30)31-11-13-36-14-12-31/h2-6,15-16,20H,7-14,17H2,1H3,(H,32,33)
InChIKeyKPTYAVLIEHDQMO-UHFFFAOYSA-N
XLogP4.06
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid (CID 67384338) is 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid is CS(=O)(=O)c1ccc2nc(-c3cccc(Br)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)O)c2c1.
What is the InChIKey of 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid?
The InChIKey is KPTYAVLIEHDQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O5S/c1-37(34,35)21-5-6-24-22(16-21)25(27(32)33)23(26(29-24)18-3-2-4-19(28)15-18)17-30-9-7-20(8-10-30)31-11-13-36-14-12-31/h2-6,15-16,20H,7-14,17H2,1H3,(H,32,33).
What are the key properties of 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid?
2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid has a molecular weight of 588.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67384338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).