methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate

C22H24N2O4 — CID 59315581

IUPACmethyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
SMILESCOC(=O)C(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc([C@@H](C)CO)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-10-16(5-7-18(13)14(2)12-25)20(22(27)28-3)24-17-6-4-15-8-9-23-21(26)19(15)11-17/h4-11,14,20,24-25H,12H2,1-3H3,(H,23,26)/t14-,20?/m0/s1
InChIKeyRYBXUIRKEQZXPA-PVCZSOGJSA-N
MW380.44 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate

methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate (PubChem CID 59315581) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
PubChem CID59315581
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namemethyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
SMILESCOC(=O)C(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc([C@@H](C)CO)c(C)c1
InChIInChI=1S/C22H24N2O4/c1-13-10-16(5-7-18(13)14(2)12-25)20(22(27)28-3)24-17-6-4-15-8-9-23-21(26)19(15)11-17/h4-11,14,20,24-25H,12H2,1-3H3,(H,23,26)/t14-,20?/m0/s1
InChIKeyRYBXUIRKEQZXPA-PVCZSOGJSA-N
XLogP3.26
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate?
The IUPAC name of methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate (CID 59315581) is methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate.
What is the SMILES notation for methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate?
The canonical SMILES for methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate is COC(=O)C(Nc1ccc2cc[nH]c(=O)c2c1)c1ccc([C@@H](C)CO)c(C)c1.
What is the InChIKey of methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate?
The InChIKey is RYBXUIRKEQZXPA-PVCZSOGJSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-13-10-16(5-7-18(13)14(2)12-25)20(22(27)28-3)24-17-6-4-15-8-9-23-21(26)19(15)11-17/h4-11,14,20,24-25H,12H2,1-3H3,(H,23,26)/t14-,20?/m0/s1.
What are the key properties of methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate?
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate has a molecular weight of 380.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate is sourced from PubChem (CID 59315581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).