ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate

C27H26N4O4 — CID 170273025

IUPACethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2cccc(-c3cncc4cc(CNC)ccc34)c2)ccc1=O
InChIInChI=1S/C27H26N4O4/c1-3-35-26(33)17-31-16-22(8-10-25(31)32)30-27(34)20-6-4-5-19(12-20)24-15-29-14-21-11-18(13-28-2)7-9-23(21)24/h4-12,14-16,28H,3,13,17H2,1-2H3,(H,30,34)
InChIKeyGNZWPSVMXMGTBR-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.60
Rot. Bonds8

About ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 170273025) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
PubChem CID170273025
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESCCOC(=O)Cn1cc(NC(=O)c2cccc(-c3cncc4cc(CNC)ccc34)c2)ccc1=O
InChIInChI=1S/C27H26N4O4/c1-3-35-26(33)17-31-16-22(8-10-25(31)32)30-27(34)20-6-4-5-19(12-20)24-15-29-14-21-11-18(13-28-2)7-9-23(21)24/h4-12,14-16,28H,3,13,17H2,1-2H3,(H,30,34)
InChIKeyGNZWPSVMXMGTBR-UHFFFAOYSA-N
XLogP3.60
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate with MolForge

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Related Compounds

9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
CID 169214453
2-[5-[[3-[7-(6-aminohexyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169213684
2-[2-oxo-5-[[3-(8-undecylisoquinolin-4-yl)benzoyl]amino]-1-pyridinyl]acetic acid
CID 169213685
ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214939
3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)benzamide
CID 47255035
ethyl 2-[5-[[2-methoxy-4-(4-propan-2-ylphenyl)benzoyl]amino]-2-oxo-1-pyridinyl]acetate;molecular hydrogen
CID 169213914
2-[5-[[4-methyl-3-(4-methylphenyl)benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 169214363
ethyl 2-[5-[[(3S)-1-[5-[2-(cyclohexylmethylamino)ethyl]-3-pyridinyl]piperidine-3-carbonyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214931
N-(3-isoquinolin-4-ylphenyl)-5-phenylpyridine-3-carboxamide
CID 141273596
3-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]benzamide
CID 63277077
ethyl 3-(2-formylfuro[3,2-c]pyridin-7-yl)benzoate
CID 118090471
2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
CID 176801897

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate (CID 170273025) is ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate is CCOC(=O)Cn1cc(NC(=O)c2cccc(-c3cncc4cc(CNC)ccc34)c2)ccc1=O.
What is the InChIKey of ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is GNZWPSVMXMGTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-3-35-26(33)17-31-16-22(8-10-25(31)32)30-27(34)20-6-4-5-19(12-20)24-15-29-14-21-11-18(13-28-2)7-9-23(21)24/h4-12,14-16,28H,3,13,17H2,1-2H3,(H,30,34).
What are the key properties of ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 470.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[3-[7-(methylaminomethyl)isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 170273025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).