pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

C23H18N2O4 — CID 46391481

IUPACpyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3cccnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O4/c1-28-18-10-8-17(9-11-18)25-14-21(19-6-2-3-7-20(19)22(25)26)23(27)29-15-16-5-4-12-24-13-16/h2-14H,15H2,1H3
InChIKeyJKGDWYLQTBOGSO-UHFFFAOYSA-N
MW386.41 g/mol
LogP3.75
Rot. Bonds5

About pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 46391481) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID46391481
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Namepyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3cccnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H18N2O4/c1-28-18-10-8-17(9-11-18)25-14-21(19-6-2-3-7-20(19)22(25)26)23(27)29-15-16-5-4-12-24-13-16/h2-14H,15H2,1H3
InChIKeyJKGDWYLQTBOGSO-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

pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092724
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
propyl 1-(4-methoxyphenyl)pyrrolo[2,3-c]pyridine-3-carboxylate
CID 170985030
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
N-(6-acetamido-3-pyridinyl)-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549670
N-ethyl-2-(4-methoxyphenyl)-N-(2-methylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549573
2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
CID 144586778

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (CID 46391481) is pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is COc1ccc(-n2cc(C(=O)OCc3cccnc3)c3ccccc3c2=O)cc1.
What is the InChIKey of pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is JKGDWYLQTBOGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-28-18-10-8-17(9-11-18)25-14-21(19-6-2-3-7-20(19)22(25)26)23(27)29-15-16-5-4-12-24-13-16/h2-14H,15H2,1H3.
What are the key properties of pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
pyridin-3-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-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 46391481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).