methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate

C17H19ClN2O4 — CID 71283567

IUPACmethyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)ccc2c(NCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,3)24-14(21)9-19-15-12-6-5-11(18)7-10(12)8-13(20-15)16(22)23-4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyGFZYISBFEZTKRQ-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.43
Rot. Bonds4

About methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate

methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate (PubChem CID 71283567) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
PubChem CID71283567
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Namemethyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)ccc2c(NCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,3)24-14(21)9-19-15-12-6-5-11(18)7-10(12)8-13(20-15)16(22)23-4/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyGFZYISBFEZTKRQ-UHFFFAOYSA-N
XLogP3.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate (CID 71283567) is methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)ccc2c(NCC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate?
The InChIKey is GFZYISBFEZTKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-17(2,3)24-14(21)9-19-15-12-6-5-11(18)7-10(12)8-13(20-15)16(22)23-4/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate?
methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate is sourced from PubChem (CID 71283567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).