methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate

C16H20N2O3 — CID 106536076

IUPACmethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C16H20N2O3/c1-10(2)8-14(16(20)21-3)18-15-13-9-12(19)5-4-11(13)6-7-17-15/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,18)
InChIKeyJPQMLSGSCWGNME-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate

methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate (PubChem CID 106536076) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
PubChem CID106536076
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C16H20N2O3/c1-10(2)8-14(16(20)21-3)18-15-13-9-12(19)5-4-11(13)6-7-17-15/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,18)
InChIKeyJPQMLSGSCWGNME-UHFFFAOYSA-N
XLogP2.94
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate (CID 106536076) is methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nccc2ccc(O)cc12.
What is the InChIKey of methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate?
The InChIKey is JPQMLSGSCWGNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)8-14(16(20)21-3)18-15-13-9-12(19)5-4-11(13)6-7-17-15/h4-7,9-10,14,19H,8H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate?
methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-hydroxyisoquinolin-1-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 106536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).