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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(methoxycarbonylamino)-3-(6-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate
CID 71171951
methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
CID 70792503
(2S)-2-formamido-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-methyl-2-pyrazin-2-ylpropanamide
CID 88973938
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 82055324
tert-butyl N-[2-methyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)propan-2-yl]carbamate
CID 46942049
(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide
CID 143990616
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
(2S)-2-furo[3,2-c]pyridin-2-yl-2-hydroxy-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 58523286
[7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 156525010
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550

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).