N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C26H33N3O2 — CID 92901220

IUPACN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCc1ccc([C@@H](C)NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H33N3O2/c1-3-20-10-12-21(13-11-20)19(2)27-24(30)18-29-17-14-22-8-4-5-9-23(22)25(29)26(31)28-15-6-7-16-28/h4-5,8-13,19,25H,3,6-7,14-18H2,1-2H3,(H,27,30)/t19-,25-/m1/s1
InChIKeyYDKOSFYREXZQGA-KBMIEXCESA-N
MW419.57 g/mol
LogP3.65
Rot. Bonds6

About N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 92901220) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID92901220
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC NameN-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCc1ccc([C@@H](C)NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)cc1
InChIInChI=1S/C26H33N3O2/c1-3-20-10-12-21(13-11-20)19(2)27-24(30)18-29-17-14-22-8-4-5-9-23(22)25(29)26(31)28-15-6-7-16-28/h4-5,8-13,19,25H,3,6-7,14-18H2,1-2H3,(H,27,30)/t19-,25-/m1/s1
InChIKeyYDKOSFYREXZQGA-KBMIEXCESA-N
XLogP3.65
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
CID 50847559
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 98749527
N-(3-ethylphenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847945
N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054640
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 129420189
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
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
N-(3,5-dimethylphenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901244
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847521
N-[(2-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847591
N-(3-chlorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901246

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 92901220) is N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCc1ccc([C@@H](C)NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is YDKOSFYREXZQGA-KBMIEXCESA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-20-10-12-21(13-11-20)19(2)27-24(30)18-29-17-14-22-8-4-5-9-23(22)25(29)26(31)28-15-6-7-16-28/h4-5,8-13,19,25H,3,6-7,14-18H2,1-2H3,(H,27,30)/t19-,25-/m1/s1.
What are the key properties of N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 92901220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).