furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate

C16H13NO4 — CID 53092802

IUPACfuran-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccco2)c2ccccc2c1=O
InChIInChI=1S/C16H13NO4/c1-17-9-14(12-6-2-3-7-13(12)15(17)18)16(19)21-10-11-5-4-8-20-11/h2-9H,10H2,1H3
InChIKeyIFXYTIBFUJTJDC-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.49
Rot. Bonds3

About furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate

furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092802) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namefuran-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate
PubChem CID53092802
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Namefuran-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate
SMILESCn1cc(C(=O)OCc2ccco2)c2ccccc2c1=O
InChIInChI=1S/C16H13NO4/c1-17-9-14(12-6-2-3-7-13(12)15(17)18)16(19)21-10-11-5-4-8-20-11/h2-9H,10H2,1H3
InChIKeyIFXYTIBFUJTJDC-UHFFFAOYSA-N
XLogP2.49
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 166334195
furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092732
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 20836745
(4-ethoxycarbonylphenyl) 2-methyl-1-oxoisoquinoline-4-carboxylate
CID 53092804
furan-2-ylmethyl 2-methoxyacetate
CID 134852986
furan-2-ylmethyl 2-acetylsulfanylacetate
CID 139696753
furan-2-ylmethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507320
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675404
methyl 3-methyl-2-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]butanoate
CID 162966643
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
furan-2-ylmethyl 2-(methylamino)acetate
CID 70320956
N-ethyl-2-methyl-1-oxo-N-phenylisoquinoline-4-carboxamide
CID 22334703

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate (CID 53092802) is furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate is Cn1cc(C(=O)OCc2ccco2)c2ccccc2c1=O.
What is the InChIKey of furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
The InChIKey is IFXYTIBFUJTJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-17-9-14(12-6-2-3-7-13(12)15(17)18)16(19)21-10-11-5-4-8-20-11/h2-9H,10H2,1H3.
What are the key properties of furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate?
furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate has a molecular weight of 283.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl 2-methyl-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).