3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone

C22H26N2O3S — CID 171998151

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-28(26,27)21-8-6-20(7-9-21)23-13-11-18(12-14-23)22(25)24-15-10-17-4-2-3-5-19(17)16-24/h2-9,18H,10-16H2,1H3
InChIKeyORDNWCVXIRPGKC-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.89
Rot. Bonds3

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

3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone (PubChem CID 171998151) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
PubChem CID171998151
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-28(26,27)21-8-6-20(7-9-21)23-13-11-18(12-14-23)22(25)24-15-10-17-4-2-3-5-19(17)16-24/h2-9,18H,10-16H2,1H3
InChIKeyORDNWCVXIRPGKC-UHFFFAOYSA-N
XLogP2.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 46891522
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 113004619
[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56763260
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
cyclopropyl-[4-[4-(1,3-dihydroisoindol-2-yl)phenyl]piperazin-1-yl]methanone
CID 141336827
[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171991173
5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 146041850
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone (CID 171998151) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone is CS(=O)(=O)c1ccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone?
The InChIKey is ORDNWCVXIRPGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-28(26,27)21-8-6-20(7-9-21)23-13-11-18(12-14-23)22(25)24-15-10-17-4-2-3-5-19(17)16-24/h2-9,18H,10-16H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone has a molecular weight of 398.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylsulfonylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 171998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).