[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride

C18H28ClN3O3S — CID 119435371

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(19)16-7-3-4-10-20(16)18(22)15-8-9-17-14(12-15)6-5-11-21(17)25(2,23)24;/h8-9,12-13,16H,3-7,10-11,19H2,1-2H3;1H
InChIKeyXHHXBXSZLJCXET-UHFFFAOYSA-N
MW401.96 g/mol
LogP2.16
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride (PubChem CID 119435371) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
PubChem CID119435371
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-13(19)16-7-3-4-10-20(16)18(22)15-8-9-17-14(12-15)6-5-11-21(17)25(2,23)24;/h8-9,12-13,16H,3-7,10-11,19H2,1-2H3;1H
InChIKeyXHHXBXSZLJCXET-UHFFFAOYSA-N
XLogP2.16
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569319
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355681
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 47011502
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride (CID 119435371) is [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride is CC(N)C1CCCCN1C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The InChIKey is XHHXBXSZLJCXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-13(19)16-7-3-4-10-20(16)18(22)15-8-9-17-14(12-15)6-5-11-21(17)25(2,23)24;/h8-9,12-13,16H,3-7,10-11,19H2,1-2H3;1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride has a molecular weight of 401.96 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride is sourced from PubChem (CID 119435371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).