ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C21H24N4O4 — CID 57116298

IUPACethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1=O
InChIInChI=1S/C21H24N4O4/c1-3-29-19(26)13-25-10-9-14-11-15(7-8-17(14)21(25)28)20(27)24(2)12-16-5-4-6-18(22)23-16/h4-8,11H,3,9-10,12-13H2,1-2H3,(H2,22,23)
InChIKeyJOHISEKDJBHESX-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.50
Rot. Bonds6

About ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 57116298) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID57116298
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1=O
InChIInChI=1S/C21H24N4O4/c1-3-29-19(26)13-25-10-9-14-11-15(7-8-17(14)21(25)28)20(27)24(2)12-16-5-4-6-18(22)23-16/h4-8,11H,3,9-10,12-13H2,1-2H3,(H2,22,23)
InChIKeyJOHISEKDJBHESX-UHFFFAOYSA-N
XLogP1.50
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 57268553
N-[(6-amino-2-pyridinyl)methyl]-2-ethyl-1-oxo-3,4-dihydroisoquinoline-6-carboxamide
CID 59972732
ethyl 2-[6-(4-aminophenyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89240022
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
CID 121446996
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
ethyl 2-[6-[(4,6-dichloropyrimidine-5-carbonyl)-[4-[hydroxy(dimethyl)silyl]-4-methylpentyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 89256088
ethyl 3-[6-(2-amino-1-methylbenzimidazol-4-yl)oxy-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
CID 59702260
2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetic acid;ethyl 2-[6-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;methane
CID 159488455
ethyl 2-[6-(4-amino-5-oxo-7,8-dihydro-6H-oxepino[2,3-d]pyrimidin-6-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 118299480
3,4-dihydroxy-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 103957226
2-[(6-amino-2-pyridinyl)methyl-methylamino]-N-propylacetamide
CID 79242742

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 57116298) is ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(C(=O)N(C)Cc3cccc(N)n3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is JOHISEKDJBHESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-19(26)13-25-10-9-14-11-15(7-8-17(14)21(25)28)20(27)24(2)12-16-5-4-6-18(22)23-16/h4-8,11H,3,9-10,12-13H2,1-2H3,(H2,22,23).
What are the key properties of ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 396.45 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 57116298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).