1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one

C21H28N2O3 — CID 162997289

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CC(C)C)n1cccc1)CC2
InChIInChI=1S/C21H28N2O3/c1-15(2)11-18(22-8-5-6-9-22)21(24)23-10-7-16-12-19(25-3)20(26-4)13-17(16)14-23/h5-6,8-9,12-13,15,18H,7,10-11,14H2,1-4H3
InChIKeyNGFXHZOWLGJLFM-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.68
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one (PubChem CID 162997289) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
PubChem CID162997289
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(CC(C)C)n1cccc1)CC2
InChIInChI=1S/C21H28N2O3/c1-15(2)11-18(22-8-5-6-9-22)21(24)23-10-7-16-12-19(25-3)20(26-4)13-17(16)14-23/h5-6,8-9,12-13,15,18H,7,10-11,14H2,1-4H3
InChIKeyNGFXHZOWLGJLFM-UHFFFAOYSA-N
XLogP3.68
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one 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

2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
(2R)-2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 103793923
3-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide;hydrochloride
CID 119955874
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110298798
(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 164641086
(3R)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrrol-1-ylpropan-1-one
CID 124875614
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one (CID 162997289) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one is COc1cc2c(cc1OC)CN(C(=O)C(CC(C)C)n1cccc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one?
The InChIKey is NGFXHZOWLGJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)11-18(22-8-5-6-9-22)21(24)23-10-7-16-12-19(25-3)20(26-4)13-17(16)14-23/h5-6,8-9,12-13,15,18H,7,10-11,14H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one has a molecular weight of 356.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-2-pyrrol-1-ylpentan-1-one is sourced from PubChem (CID 162997289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).