methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate

C21H23N3O6 — CID 71171989

IUPACmethyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate
SMILESCOC(=O)NC(CN1CCc2ccc(OC)cc2C1=O)(C(=O)OC)c1cccnc1
InChIInChI=1S/C21H23N3O6/c1-28-16-7-6-14-8-10-24(18(25)17(14)11-16)13-21(19(26)29-2,23-20(27)30-3)15-5-4-9-22-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,23,27)
InChIKeySCDFWPLWFSHSDZ-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate

methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate (PubChem CID 71171989) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate
PubChem CID71171989
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Namemethyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate
SMILESCOC(=O)NC(CN1CCc2ccc(OC)cc2C1=O)(C(=O)OC)c1cccnc1
InChIInChI=1S/C21H23N3O6/c1-28-16-7-6-14-8-10-24(18(25)17(14)11-16)13-21(19(26)29-2,23-20(27)30-3)15-5-4-9-22-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,23,27)
InChIKeySCDFWPLWFSHSDZ-UHFFFAOYSA-N
XLogP1.51
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate?
The IUPAC name of methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate (CID 71171989) is methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate is COC(=O)NC(CN1CCc2ccc(OC)cc2C1=O)(C(=O)OC)c1cccnc1.
What is the InChIKey of methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate?
The InChIKey is SCDFWPLWFSHSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-28-16-7-6-14-8-10-24(18(25)17(14)11-16)13-21(19(26)29-2,23-20(27)30-3)15-5-4-9-22-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3,(H,23,27).
What are the key properties of methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate?
methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate has a molecular weight of 413.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate is sourced from PubChem (CID 71171989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).