pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

C23H18N2O4 — CID 46391480

IUPACpyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3ccccn3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O4/c1-28-18-11-9-17(10-12-18)25-14-21(19-7-2-3-8-20(19)22(25)26)23(27)29-15-16-6-4-5-13-24-16/h2-14H,15H2,1H3
InChIKeyLTMJVHJYUASYDF-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.75
Rot. Bonds5

About pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 46391480) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID46391480
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Namepyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3ccccn3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O4/c1-28-18-11-9-17(10-12-18)25-14-21(19-7-2-3-8-20(19)22(25)26)23(27)29-15-16-6-4-5-13-24-16/h2-14H,15H2,1H3
InChIKeyLTMJVHJYUASYDF-UHFFFAOYSA-N
XLogP3.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
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2-[1-(2-Methoxyphenyl)-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
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CID 57326226
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US9914740, VII-6
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Ethyl 2-{3-[(4-phenoxyanilino)carbonyl]-2-pyridinyl}acetate
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(4E)-2-(2-methoxyphenyl)-4-{[(pyridin-2-ylmethyl)amino]methylidene}isoquinoline-1,3(2H,4H)-dione
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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (CID 46391480) is pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is COc1ccc(-n2cc(C(=O)OCc3ccccn3)c3ccccc3c2=O)cc1.
What is the InChIKey of pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is LTMJVHJYUASYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-28-18-11-9-17(10-12-18)25-14-21(19-7-2-3-8-20(19)22(25)26)23(27)29-15-16-6-4-5-13-24-16/h2-14H,15H2,1H3.
What are the key properties of pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 46391480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).