(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

C20H29N3O3S — CID 78893652

IUPAC(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCCC(N4CCCC4)C3)ccc21
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)23-13-4-6-16-14-17(8-9-19(16)23)20(24)22-12-5-7-18(15-22)21-10-2-3-11-21/h8-9,14,18H,2-7,10-13,15H2,1H3
InChIKeyRUPMFGCSJOTNCE-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.10
Rot. Bonds3

About (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone

(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 78893652) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID78893652
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)N3CCCC(N4CCCC4)C3)ccc21
InChIInChI=1S/C20H29N3O3S/c1-27(25,26)23-13-4-6-16-14-17(8-9-19(16)23)20(24)22-12-5-7-18(15-22)21-10-2-3-11-21/h8-9,14,18H,2-7,10-13,15H2,1H3
InChIKeyRUPMFGCSJOTNCE-UHFFFAOYSA-N
XLogP2.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(3-aminopiperidin-1-yl)-(1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 119378639
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
[(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
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindol-2-yl-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 128595759
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[4-(methylaminomethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119543836
ethyl 4-[1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45212916
N-butyl-1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxamide
CID 49407361
6-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174409

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 78893652) is (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is CS(=O)(=O)N1CCCc2cc(C(=O)N3CCCC(N4CCCC4)C3)ccc21.
What is the InChIKey of (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is RUPMFGCSJOTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-27(25,26)23-13-4-6-16-14-17(8-9-19(16)23)20(24)22-12-5-7-18(15-22)21-10-2-3-11-21/h8-9,14,18H,2-7,10-13,15H2,1H3.
What are the key properties of (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone?
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 391.54 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 78893652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).