pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate

C16H13N3O3 — CID 18100471

IUPACpyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccccn2)c2ccccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-19-15(20)13-8-3-2-7-12(13)14(18-19)16(21)22-10-11-6-4-5-9-17-11/h2-9H,10H2,1H3
InChIKeyMYMOVXCROIYWRG-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.69
Rot. Bonds3

About pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate

pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 18100471) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID18100471
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Namepyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccccn2)c2ccccc2c1=O
InChIInChI=1S/C16H13N3O3/c1-19-15(20)13-8-3-2-7-12(13)14(18-19)16(21)22-10-11-6-4-5-9-17-11/h2-9H,10H2,1H3
InChIKeyMYMOVXCROIYWRG-UHFFFAOYSA-N
XLogP1.69
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
(5-phenyl-1,3-oxazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675343
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675420
diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
CID 18528195
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309023
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4027476
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16588390
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2704449
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 55512083
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 18100471) is pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2ccccn2)c2ccccc2c1=O.
What is the InChIKey of pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MYMOVXCROIYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-19-15(20)13-8-3-2-7-12(13)14(18-19)16(21)22-10-11-6-4-5-9-17-11/h2-9H,10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate?
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 18100471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).