11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid

C29H36N2O5S — CID 139667726

IUPAC11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid
SMILESCN(C(=O)c1c(O)c2cc(SCCCCCCCCCCC(=O)O)ccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C29H36N2O5S/c1-30(21-14-10-9-11-15-21)28(35)26-27(34)23-20-22(17-18-24(23)31(2)29(26)36)37-19-13-8-6-4-3-5-7-12-16-25(32)33/h9-11,14-15,17-18,20,34H,3-8,12-13,16,19H2,1-2H3,(H,32,33)
InChIKeyUFQHRUGWHPCZQU-UHFFFAOYSA-N
MW524.68 g/mol
LogP6.21
Rot. Bonds14

About 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid

11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid (PubChem CID 139667726) has the molecular formula C29H36N2O5S and a molecular weight of 524.68 g/mol. Its IUPAC name is 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid.

Molecular Properties

Compound Name11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid
PubChem CID139667726
Molecular FormulaC29H36N2O5S
Molecular Weight524.68 g/mol
Exact Mass524.23
IUPAC Name11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid
SMILESCN(C(=O)c1c(O)c2cc(SCCCCCCCCCCC(=O)O)ccc2n(C)c1=O)c1ccccc1
InChIInChI=1S/C29H36N2O5S/c1-30(21-14-10-9-11-15-21)28(35)26-27(34)23-20-22(17-18-24(23)31(2)29(26)36)37-19-13-8-6-4-3-5-7-12-16-25(32)33/h9-11,14-15,17-18,20,34H,3-8,12-13,16,19H2,1-2H3,(H,32,33)
InChIKeyUFQHRUGWHPCZQU-UHFFFAOYSA-N
XLogP6.21
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.68
LogP ≤ 56.21
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

4-hydroxy-N-methyl-6-methylsulfanyl-2-oxo-N-phenyl-1-propylquinoline-3-carboxamide
CID 54726174
ethyl N-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]carbamate
CID 139667758
N-benzyl-4-hydroxy-N,1-dimethyl-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 54728929
4-hydroxy-1-methyl-6-methylsulfanyl-2-oxo-N-phenyl-N-(2-propoxyethyl)quinoline-3-carboxamide
CID 139664827
4-hydroxy-1-methyl-6-methylsulfanyl-2-oxo-N-phenyl-N-(2-phenylmethoxyethyl)quinoline-3-carboxamide
CID 139664822
4-hydroxy-N,1-dimethyl-N-(2-methylpyrazol-3-yl)-6-methylsulfanyl-2-oxoquinoline-3-carboxamide
CID 150676898
11-phenylsulfanylundecanoic acid
CID 4109674
4-hydroxy-N,1-dimethyl-2-oxo-N-phenyl-5-(trifluoromethyl)quinoline-3-carboxamide
CID 54688293
6-benzamido-4-(methoxymethoxy)-N,1-dimethyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 139667761
4-(ethylamino)-N,1,5-trimethyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 22461072
2-[[6-(benzhydrylcarbamoyl)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934623
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229

Frequently Asked Questions

What is the IUPAC name of 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid?
The IUPAC name of 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid (CID 139667726) is 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid.
What is the SMILES notation for 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid?
The canonical SMILES for 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid is CN(C(=O)c1c(O)c2cc(SCCCCCCCCCCC(=O)O)ccc2n(C)c1=O)c1ccccc1.
What is the InChIKey of 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid?
The InChIKey is UFQHRUGWHPCZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S/c1-30(21-14-10-9-11-15-21)28(35)26-27(34)23-20-22(17-18-24(23)31(2)29(26)36)37-19-13-8-6-4-3-5-7-12-16-25(32)33/h9-11,14-15,17-18,20,34H,3-8,12-13,16,19H2,1-2H3,(H,32,33).
What are the key properties of 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid?
11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid has a molecular weight of 524.68 g/mol, XLogP of 6.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-hydroxy-1-methyl-3-[methyl(phenyl)carbamoyl]-2-oxoquinolin-6-yl]sulfanylundecanoic acid is sourced from PubChem (CID 139667726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).