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

C27H35N3O2 — CID 129420189

IUPACN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C27H35N3O2/c1-19-11-12-23(20(2)17-19)21(3)28-25(31)18-30-16-13-22-9-5-6-10-24(22)26(30)27(32)29-14-7-4-8-15-29/h5-6,9-12,17,21,26H,4,7-8,13-16,18H2,1-3H3,(H,28,31)/t21-,26-/m0/s1
InChIKeyMWFVTFSOGGYSEJ-LVXARBLLSA-N
MW433.60 g/mol
LogP4.09
Rot. Bonds5

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

N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 129420189) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID129420189
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC NameN-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1
InChIInChI=1S/C27H35N3O2/c1-19-11-12-23(20(2)17-19)21(3)28-25(31)18-30-16-13-22-9-5-6-10-24(22)26(30)27(32)29-14-7-4-8-15-29/h5-6,9-12,17,21,26H,4,7-8,13-16,18H2,1-3H3,(H,28,31)/t21-,26-/m0/s1
InChIKeyMWFVTFSOGGYSEJ-LVXARBLLSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901241
N-[(2,5-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847786
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901220
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267
N-[(3,4-dimethylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847755
2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
CID 50847559
N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054684
N-(3-chlorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847980

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 129420189) is N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is Cc1ccc([C@H](C)NC(=O)CN2CCc3ccccc3[C@H]2C(=O)N2CCCCC2)c(C)c1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is MWFVTFSOGGYSEJ-LVXARBLLSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-19-11-12-23(20(2)17-19)21(3)28-25(31)18-30-16-13-22-9-5-6-10-24(22)26(30)27(32)29-14-7-4-8-15-29/h5-6,9-12,17,21,26H,4,7-8,13-16,18H2,1-3H3,(H,28,31)/t21-,26-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 129420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).