1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C23H28N2O3 — CID 46615044

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H28N2O3/c1-27-19-9-10-22(28-2)20(14-19)21-8-5-12-24(21)16-23(26)25-13-11-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1-2H3
InChIKeyZVTBDDIQSGMSHS-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.43
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 46615044) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID46615044
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(OC)c(C2CCCN2CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C23H28N2O3/c1-27-19-9-10-22(28-2)20(14-19)21-8-5-12-24(21)16-23(26)25-13-11-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1-2H3
InChIKeyZVTBDDIQSGMSHS-UHFFFAOYSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone 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

ethyl 4-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 26521926
2,3-dihydroindol-1-yl-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 112824456
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 8833724
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120753855
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 42681566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 71940009
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
N-(cyclopentylcarbamoyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46671211
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 46615044) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2CC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZVTBDDIQSGMSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-27-19-9-10-22(28-2)20(14-19)21-8-5-12-24(21)16-23(26)25-13-11-17-6-3-4-7-18(17)15-25/h3-4,6-7,9-10,14,21H,5,8,11-13,15-16H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 46615044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).