N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

C19H29N3O3S — CID 3236414

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C19H29N3O3S/c1-26(24,25)22-12-4-8-18(15-22)19(23)20-10-5-11-21-13-9-16-6-2-3-7-17(16)14-21/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,20,23)
InChIKeyJBWLHHLCUHAJHB-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.22
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3236414) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3236414
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1
InChIInChI=1S/C19H29N3O3S/c1-26(24,25)22-12-4-8-18(15-22)19(23)20-10-5-11-21-13-9-16-6-2-3-7-17(16)14-21/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,20,23)
InChIKeyJBWLHHLCUHAJHB-UHFFFAOYSA-N
XLogP1.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-1-(propylsulfonyl)piperidine-3-carboxamide
CID 4057576
1-(butylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 6473196
N-{3-[benzyl(isopropyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3236804
2-{[1-(Methylsulfonyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3237153
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3237443
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(pyrrolidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3238713
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3239392
3,4-dihydro-1H-isoquinolin-2-yl-(1-ethylsulfonyl-4-piperidinyl)methanone
CID 3239824
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3240019
N-{3-[benzyl(methyl)amino]propyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3240860
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-(piperidin-1-ylsulfonyl)piperidine-4-carboxamide
CID 3240901
N-{2-[benzyl(isopropyl)amino]ethyl}-1-(propylsulfonyl)piperidine-3-carboxamide
CID 3241559

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3236414) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)N1CCCC(C(=O)NCCCN2CCc3ccccc3C2)C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is JBWLHHLCUHAJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-26(24,25)22-12-4-8-18(15-22)19(23)20-10-5-11-21-13-9-16-6-2-3-7-17(16)14-21/h2-3,6-7,18H,4-5,8-15H2,1H3,(H,20,23).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).