1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone

C17H24N2O4 — CID 119694138

IUPAC1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)CC1CCCN1)CC2O
InChIInChI=1S/C17H24N2O4/c1-22-14-5-6-15(23-2)17-12(14)9-19(10-13(17)20)16(21)8-11-4-3-7-18-11/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3
InChIKeyPBTUYLOEYTVQNL-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.22
Rot. Bonds4

About 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone

1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 119694138) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
PubChem CID119694138
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)CC1CCCN1)CC2O
InChIInChI=1S/C17H24N2O4/c1-22-14-5-6-15(23-2)17-12(14)9-19(10-13(17)20)16(21)8-11-4-3-7-18-11/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3
InChIKeyPBTUYLOEYTVQNL-UHFFFAOYSA-N
XLogP1.22
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone 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

(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119273685
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(2R,3S)-2-methylmorpholin-3-yl]methanone
CID 120919943
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86912836
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 86912129
5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124608338
4-hydroxy-5,8-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42883609
(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methanone
CID 87002268

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone (CID 119694138) is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone is COc1ccc(OC)c2c1CN(C(=O)CC1CCCN1)CC2O.
What is the InChIKey of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is PBTUYLOEYTVQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-14-5-6-15(23-2)17-12(14)9-19(10-13(17)20)16(21)8-11-4-3-7-18-11/h5-6,11,13,18,20H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone?
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 320.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 119694138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).