4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

C16H24N2O4 — CID 120559396

IUPAC4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCOc1ccc(OC)c2c1CN(C(=O)CCC(C)N)CC2O
InChIInChI=1S/C16H24N2O4/c1-10(17)4-7-15(20)18-8-11-13(21-2)5-6-14(22-3)16(11)12(19)9-18/h5-6,10,12,19H,4,7-9,17H2,1-3H3
InChIKeyYVMCVMDHYBIEMD-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.21
Rot. Bonds5

About 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (PubChem CID 120559396) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
PubChem CID120559396
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCOc1ccc(OC)c2c1CN(C(=O)CCC(C)N)CC2O
InChIInChI=1S/C16H24N2O4/c1-10(17)4-7-15(20)18-8-11-13(21-2)5-6-14(22-3)16(11)12(19)9-18/h5-6,10,12,19H,4,7-9,17H2,1-3H3
InChIKeyYVMCVMDHYBIEMD-UHFFFAOYSA-N
XLogP1.21
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 119273712
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
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
2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoic acid
CID 167775885
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119694138
2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentanoic acid
CID 154763079

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The IUPAC name of 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (CID 120559396) is 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.
What is the SMILES notation for 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The canonical SMILES for 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is COc1ccc(OC)c2c1CN(C(=O)CCC(C)N)CC2O.
What is the InChIKey of 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The InChIKey is YVMCVMDHYBIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-10(17)4-7-15(20)18-8-11-13(21-2)5-6-14(22-3)16(11)12(19)9-18/h5-6,10,12,19H,4,7-9,17H2,1-3H3.
What are the key properties of 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one has a molecular weight of 308.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is sourced from PubChem (CID 120559396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).