N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C26H33N3O2 — CID 95054684

IUPACN-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C26H33N3O2/c1-18-10-13-28(14-11-18)26(31)25-22-7-5-4-6-21(22)12-15-29(25)17-24(30)27-23-9-8-19(2)16-20(23)3/h4-9,16,18,25H,10-15,17H2,1-3H3,(H,27,30)/t25-/m0/s1
InChIKeyXWCXVGLYRNLFRZ-VWLOTQADSA-N
MW419.57 g/mol
LogP4.10
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 95054684) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID95054684
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1
InChIInChI=1S/C26H33N3O2/c1-18-10-13-28(14-11-18)26(31)25-22-7-5-4-6-21(22)12-15-29(25)17-24(30)27-23-9-8-19(2)16-20(23)3/h4-9,16,18,25H,10-15,17H2,1-3H3,(H,27,30)/t25-/m0/s1
InChIKeyXWCXVGLYRNLFRZ-VWLOTQADSA-N
XLogP4.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901241
N-(4-chlorophenyl)-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901294
N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847464
2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
CID 50847559
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 129420189
N-[(2,4-difluorophenyl)methyl]-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901308
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847786
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 98749527
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 171702269
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 95054684) is N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1ccc(NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCC(C)CC2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is XWCXVGLYRNLFRZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-18-10-13-28(14-11-18)26(31)25-22-7-5-4-6-21(22)12-15-29(25)17-24(30)27-23-9-8-19(2)16-20(23)3/h4-9,16,18,25H,10-15,17H2,1-3H3,(H,27,30)/t25-/m0/s1.
What are the key properties of N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 95054684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).