2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide

C25H30N2O3 — CID 139002121

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide
SMILESCOc1ccc(C2(CNC(=O)CC3c4ccccc4CCN3C(C)=O)CCC2)cc1
InChIInChI=1S/C25H30N2O3/c1-18(28)27-15-12-19-6-3-4-7-22(19)23(27)16-24(29)26-17-25(13-5-14-25)20-8-10-21(30-2)11-9-20/h3-4,6-11,23H,5,12-17H2,1-2H3,(H,26,29)
InChIKeyTXHWYYROJNCGLW-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.77
Rot. Bonds6

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide (PubChem CID 139002121) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide
PubChem CID139002121
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide
SMILESCOc1ccc(C2(CNC(=O)CC3c4ccccc4CCN3C(C)=O)CCC2)cc1
InChIInChI=1S/C25H30N2O3/c1-18(28)27-15-12-19-6-3-4-7-22(19)23(27)16-24(29)26-17-25(13-5-14-25)20-8-10-21(30-2)11-9-20/h3-4,6-11,23H,5,12-17H2,1-2H3,(H,26,29)
InChIKeyTXHWYYROJNCGLW-UHFFFAOYSA-N
XLogP3.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide
CID 138998227
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 55451019
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120832144
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120943234
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,3-dihydroindole-1-carboxamide
CID 113214657
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 97311343
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 55917693

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide (CID 139002121) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide is COc1ccc(C2(CNC(=O)CC3c4ccccc4CCN3C(C)=O)CCC2)cc1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide?
The InChIKey is TXHWYYROJNCGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18(28)27-15-12-19-6-3-4-7-22(19)23(27)16-24(29)26-17-25(13-5-14-25)20-8-10-21(30-2)11-9-20/h3-4,6-11,23H,5,12-17H2,1-2H3,(H,26,29).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[[1-(4-methoxyphenyl)cyclobutyl]methyl]acetamide is sourced from PubChem (CID 139002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).