methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate

C15H18N2O3 — CID 106541967

IUPACmethyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nccc2ccc(O)cc12
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20-3)9-17(2)14-13-8-12(18)5-4-11(13)6-7-16-14/h4-8,10,18H,9H2,1-3H3
InChIKeyNFFPEZFBXRQRCK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate

methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate (PubChem CID 106541967) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
PubChem CID106541967
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1nccc2ccc(O)cc12
InChIInChI=1S/C15H18N2O3/c1-10(15(19)20-3)9-17(2)14-13-8-12(18)5-4-11(13)6-7-16-14/h4-8,10,18H,9H2,1-3H3
InChIKeyNFFPEZFBXRQRCK-UHFFFAOYSA-N
XLogP2.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanimidamide
CID 106537045
1-[(2-hydroxy-3-methoxypropyl)-methylamino]isoquinolin-7-ol
CID 106541431
methyl 2-methyl-3-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62940103
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
CID 106536076
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
N'-hydroxy-3-[(7-hydroxyisoquinolin-1-yl)-methylamino]propanimidamide
CID 106537033
1-[3-hydroxypropyl(methyl)amino]isoquinolin-7-ol
CID 114230704
1-[(1-amino-2-methylpropan-2-yl)-methylamino]isoquinolin-7-ol
CID 106543534
methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate
CID 97325347
methyl 3-[(2,4-dihydroxybenzoyl)-methylamino]-2-methylpropanoate
CID 55008203
2-methyl-3-[methyl-(6-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064635
methyl 2-[(6-aminoisoquinolin-1-yl)-methylamino]acetate
CID 82570177

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate (CID 106541967) is methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1nccc2ccc(O)cc12.
What is the InChIKey of methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate?
The InChIKey is NFFPEZFBXRQRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(15(19)20-3)9-17(2)14-13-8-12(18)5-4-11(13)6-7-16-14/h4-8,10,18H,9H2,1-3H3.
What are the key properties of methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate has a molecular weight of 274.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 106541967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).