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

C16H24N2O4 — CID 119273712

IUPAC2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCCCC(N)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1
InChIInChI=1S/C16H24N2O4/c1-4-5-11(17)16(20)18-8-10-13(21-2)6-7-14(22-3)15(10)12(19)9-18/h6-7,11-12,19H,4-5,8-9,17H2,1-3H3
InChIKeyJKZBLBZVEGISQV-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.21
Rot. Bonds5

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

2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (PubChem CID 119273712) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
PubChem CID119273712
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
SMILESCCCC(N)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1
InChIInChI=1S/C16H24N2O4/c1-4-5-11(17)16(20)18-8-10-13(21-2)6-7-14(22-3)15(10)12(19)9-18/h6-7,11-12,19H,4-5,8-9,17H2,1-3H3
InChIKeyJKZBLBZVEGISQV-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

2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119694123
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one;hydrochloride
CID 119273717
(4-aminophenyl)-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694107
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoic acid
CID 167775885
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone;hydrochloride
CID 119694127
4-hydroxy-5,8-dimethoxy-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42883609
(4R)-N-[(4-fluorophenyl)methyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 38197638

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The IUPAC name of 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (CID 119273712) is 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.
What is the SMILES notation for 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The canonical SMILES for 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is CCCC(N)C(=O)N1Cc2c(OC)ccc(OC)c2C(O)C1.
What is the InChIKey of 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
The InChIKey is JKZBLBZVEGISQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-4-5-11(17)16(20)18-8-10-13(21-2)6-7-14(22-3)15(10)12(19)9-18/h6-7,11-12,19H,4-5,8-9,17H2,1-3H3.
What are the key properties of 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?
2-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 2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is sourced from PubChem (CID 119273712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).