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

C24H29N3O2 — CID 95054640

IUPACN-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCc1cccc(NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C24H29N3O2/c1-2-18-8-7-10-20(16-18)25-22(28)17-27-15-12-19-9-3-4-11-21(19)23(27)24(29)26-13-5-6-14-26/h3-4,7-11,16,23H,2,5-6,12-15,17H2,1H3,(H,25,28)/t23-/m1/s1
InChIKeyJTVPNAKDTDITNH-HSZRJFAPSA-N
MW391.52 g/mol
LogP3.41
Rot. Bonds5

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

N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 95054640) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID95054640
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCc1cccc(NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C24H29N3O2/c1-2-18-8-7-10-20(16-18)25-22(28)17-27-15-12-19-9-3-4-11-21(19)23(27)24(29)26-13-5-6-14-26/h3-4,7-11,16,23H,2,5-6,12-15,17H2,1H3,(H,25,28)/t23-/m1/s1
InChIKeyJTVPNAKDTDITNH-HSZRJFAPSA-N
XLogP3.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylphenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847945
N-(3-chlorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901246
N-(3-chlorophenyl)-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847980
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-(3,4-difluorophenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 97045286
N-(4-chlorophenyl)-2-[1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847521
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901220
N-(2,4-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901241
N-[(4-methylphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847656
N-(4-chloro-2-fluorophenyl)-2-[(1R)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901254
N-[(3,4-dimethylphenyl)methyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901267

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 95054640) is N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCc1cccc(NC(=O)CN2CCc3ccccc3[C@@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is JTVPNAKDTDITNH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-2-18-8-7-10-20(16-18)25-22(28)17-27-15-12-19-9-3-4-11-21(19)23(27)24(29)26-13-5-6-14-26/h3-4,7-11,16,23H,2,5-6,12-15,17H2,1H3,(H,25,28)/t23-/m1/s1.
What are the key properties of N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 95054640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).