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

C18H28ClN3O3S — CID 119543836

IUPAC[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-19-13-14-7-10-20(11-8-14)18(22)16-5-6-17-15(12-16)4-3-9-21(17)25(2,23)24;/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3;1H
InChIKeyUUHGYAXIAZDXIS-UHFFFAOYSA-N
MW401.96 g/mol
LogP1.89
Rot. Bonds4

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

[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride (PubChem CID 119543836) has the molecular formula C18H28ClN3O3S and a molecular weight of 401.96 g/mol. Its IUPAC name is [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
PubChem CID119543836
Molecular FormulaC18H28ClN3O3S
Molecular Weight401.96 g/mol
Exact Mass401.15
IUPAC Name[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1.Cl
InChIInChI=1S/C18H27N3O3S.ClH/c1-19-13-14-7-10-20(11-8-14)18(22)16-5-6-17-15(12-16)4-3-9-21(17)25(2,23)24;/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3;1H
InChIKeyUUHGYAXIAZDXIS-UHFFFAOYSA-N
XLogP1.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 119538624
[4-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119518081
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 128595759

Frequently Asked Questions

What is the IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The IUPAC name of [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride (CID 119543836) is [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The canonical SMILES for [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride is CNCC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1.Cl.
What is the InChIKey of [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
The InChIKey is UUHGYAXIAZDXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S.ClH/c1-19-13-14-7-10-20(11-8-14)18(22)16-5-6-17-15(12-16)4-3-9-21(17)25(2,23)24;/h5-6,12,14,19H,3-4,7-11,13H2,1-2H3;1H.
What are the key properties of [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride?
[4-(methylaminomethyl)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 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride is sourced from PubChem (CID 119543836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).