8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid

C16H19N3O4S — CID 166373794

IUPAC8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid
SMILESCS(=O)(=O)N1CCC[C@@H]1CNc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)19-9-3-4-11(19)10-18-14-7-6-13(16(20)21)12-5-2-8-17-15(12)14/h2,5-8,11,18H,3-4,9-10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyBEPPWUKMWJJGBQ-LLVKDONJSA-N
MW349.41 g/mol
LogP1.77
Rot. Bonds5

About 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid

8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid (PubChem CID 166373794) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid
PubChem CID166373794
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid
SMILESCS(=O)(=O)N1CCC[C@@H]1CNc1ccc(C(=O)O)c2cccnc12
InChIInChI=1S/C16H19N3O4S/c1-24(22,23)19-9-3-4-11(19)10-18-14-7-6-13(16(20)21)12-5-2-8-17-15(12)14/h2,5-8,11,18H,3-4,9-10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyBEPPWUKMWJJGBQ-LLVKDONJSA-N
XLogP1.77
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-N-[(1-ethylpyrrolidin-2-yl)methyl]quinoline-5,8-diamine
CID 43450138
(2S)-1-methylsulfonyl-N-(8-pyrrolidin-1-ylquinolin-5-yl)pyrrolidine-2-carboxamide
CID 131914481
8-[(2,2-difluoro-6-oxaspiro[3.4]octan-7-yl)methylamino]quinoline-5-carboxylic acid
CID 167785983
3-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106022139
N-methyl-1-[1-(5-nitroquinolin-8-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 120712067
N-[(1-methylsulfonylpyrrolidin-2-yl)methyl]-4-phenoxybutanamide
CID 110750055
[1-[[2-(methylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 55139274
N-(5-bromoquinolin-8-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 17023445
1-tert-butyl-3-[(1-methylsulfonylpyrrolidin-2-yl)methyl]urea
CID 110749992
1-methylsulfonyl-N-(2-quinolin-8-ylethyl)pyrrolidine-2-carboxamide
CID 53498297
8-(benzylamino)quinoline-5-carboxamide
CID 58516198
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693

Frequently Asked Questions

What is the IUPAC name of 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid?
The IUPAC name of 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid (CID 166373794) is 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid.
What is the SMILES notation for 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid?
The canonical SMILES for 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid is CS(=O)(=O)N1CCC[C@@H]1CNc1ccc(C(=O)O)c2cccnc12.
What is the InChIKey of 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid?
The InChIKey is BEPPWUKMWJJGBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-24(22,23)19-9-3-4-11(19)10-18-14-7-6-13(16(20)21)12-5-2-8-17-15(12)14/h2,5-8,11,18H,3-4,9-10H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid?
8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methylamino]quinoline-5-carboxylic acid is sourced from PubChem (CID 166373794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).