[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C19H27N3O3S — CID 119099897

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CC(N3CCc4ccccc4C3)C2)CC1
InChIInChI=1S/C19H27N3O3S/c1-26(24,25)22-10-7-16(8-11-22)19(23)21-13-18(14-21)20-9-6-15-4-2-3-5-17(15)12-20/h2-5,16,18H,6-14H2,1H3
InChIKeyXKKMOCXGTIJJON-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.93
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 119099897) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID119099897
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CC(N3CCc4ccccc4C3)C2)CC1
InChIInChI=1S/C19H27N3O3S/c1-26(24,25)22-10-7-16(8-11-22)19(23)21-13-18(14-21)20-9-6-15-4-2-3-5-17(15)12-20/h2-5,16,18H,6-14H2,1H3
InChIKeyXKKMOCXGTIJJON-UHFFFAOYSA-N
XLogP0.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone with MolForge

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Related Compounds

(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 91624928
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
2-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)-3,4-dihydro-1H-isoquinoline
CID 121153744
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
1-[4-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
CID 121154421
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 119099897) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CC(N3CCc4ccccc4C3)C2)CC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is XKKMOCXGTIJJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-26(24,25)22-10-7-16(8-11-22)19(23)21-13-18(14-21)20-9-6-15-4-2-3-5-17(15)12-20/h2-5,16,18H,6-14H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 377.51 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 119099897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).