N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide

C26H33N4O3S+ — CID 3546220

IUPACN-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(-c2cccc[nH+]2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C26H32N4O3S/c1-4-5-14-29(3)26(31)22-18-25(24-8-6-7-13-27-24)28-23-10-9-20(17-21(22)23)34(32,33)30-15-11-19(2)12-16-30/h6-10,13,17-19H,4-5,11-12,14-16H2,1-3H3/p+1
InChIKeyYAZZIPGJHUPYEP-UHFFFAOYSA-O
MW481.64 g/mol
LogP4.01
Rot. Bonds7

About N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide

N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide (PubChem CID 3546220) has the molecular formula C26H33N4O3S+ and a molecular weight of 481.64 g/mol. Its IUPAC name is N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide
PubChem CID3546220
Molecular FormulaC26H33N4O3S+
Molecular Weight481.64 g/mol
Exact Mass481.23
IUPAC NameN-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(-c2cccc[nH+]2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C26H32N4O3S/c1-4-5-14-29(3)26(31)22-18-25(24-8-6-7-13-27-24)28-23-10-9-20(17-21(22)23)34(32,33)30-15-11-19(2)12-16-30/h6-10,13,17-19H,4-5,11-12,14-16H2,1-3H3/p+1
InChIKeyYAZZIPGJHUPYEP-UHFFFAOYSA-O
XLogP4.01
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxylic acid
CID 70343200
N-(3-methylbutyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968613
N-(3-butylsulfanylpropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 20968660
6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 20968612
N-butyl-N-methyl-2-phenylquinoline-4-carboxamide
CID 27702629
N-(3-methoxypropyl)-6-(4-methylpiperidin-1-yl)sulfonyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 70343236
6-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 20968590
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 53204657
2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-butyl-N-methylbenzamide;hydrochloride
CID 119971953
N-butyl-N-methyl-2-[7-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetamide
CID 53122452
[2-(furan-2-yl)-6-(4-methylpiperidin-1-yl)sulfonylquinolin-4-yl]-imidazol-1-ylmethanone
CID 70343227

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide (CID 3546220) is N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide is CCCCN(C)C(=O)c1cc(-c2cccc[nH+]2)nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc12.
What is the InChIKey of N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide?
The InChIKey is YAZZIPGJHUPYEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N4O3S/c1-4-5-14-29(3)26(31)22-18-25(24-8-6-7-13-27-24)28-23-10-9-20(17-21(22)23)34(32,33)30-15-11-19(2)12-16-30/h6-10,13,17-19H,4-5,11-12,14-16H2,1-3H3/p+1.
What are the key properties of N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide?
N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-1-ium-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 3546220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).