2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide

C18H26N2O3S — CID 166315904

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide
SMILESCC(C(=O)NCC1CC(S(C)(=O)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3S/c1-13(20-8-7-15-5-3-4-6-16(15)12-20)18(21)19-11-14-9-17(10-14)24(2,22)23/h3-6,13-14,17H,7-12H2,1-2H3,(H,19,21)
InChIKeyQDBQLVWYMWGALM-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.37
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide (PubChem CID 166315904) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide
PubChem CID166315904
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide
SMILESCC(C(=O)NCC1CC(S(C)(=O)=O)C1)N1CCc2ccccc2C1
InChIInChI=1S/C18H26N2O3S/c1-13(20-8-7-15-5-3-4-6-16(15)12-20)18(21)19-11-14-9-17(10-14)24(2,22)23/h3-6,13-14,17H,7-12H2,1-2H3,(H,19,21)
InChIKeyQDBQLVWYMWGALM-UHFFFAOYSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
[(1S,3S)-3-methylsulfonylcyclopentyl] (2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 97100135
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
CID 119431742
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 17447413
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446966
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2R)-2-(ethylamino)propyl]propanamide;dihydrochloride
CID 120651396
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 32753435

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide (CID 166315904) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide is CC(C(=O)NCC1CC(S(C)(=O)=O)C1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide?
The InChIKey is QDBQLVWYMWGALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(20-8-7-15-5-3-4-6-16(15)12-20)18(21)19-11-14-9-17(10-14)24(2,22)23/h3-6,13-14,17H,7-12H2,1-2H3,(H,19,21).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide has a molecular weight of 350.48 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-methylsulfonylcyclobutyl)methyl]propanamide is sourced from PubChem (CID 166315904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).