methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate

C11H8N4O3 — CID 131858369

IUPACmethyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate
SMILESCOC(=O)c1cc(=O)n2cnc3nc[nH]c3c2c1
InChIInChI=1S/C11H8N4O3/c1-18-11(17)6-2-7-9-10(13-4-12-9)14-5-15(7)8(16)3-6/h2-5H,1H3,(H,12,13)
InChIKeyJEWCVVBFPOOOGS-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.36
Rot. Bonds1

About methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate

methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate (PubChem CID 131858369) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate
PubChem CID131858369
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Namemethyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate
SMILESCOC(=O)c1cc(=O)n2cnc3nc[nH]c3c2c1
InChIInChI=1S/C11H8N4O3/c1-18-11(17)6-2-7-9-10(13-4-12-9)14-5-15(7)8(16)3-6/h2-5H,1H3,(H,12,13)
InChIKeyJEWCVVBFPOOOGS-UHFFFAOYSA-N
XLogP0.36
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-7H-purine-2-carboxylate
CID 45089293
methyl 1H-imidazo[4,5-b]pyridine-6-carboxylate
CID 71433321
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175
1-(1H-imidazo[2,1-f]purin-7-yl)propan-2-one
CID 166485173
methyl 4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]benzoate
CID 135575665
methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
CID 66649571
methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride
CID 22765130
1,7-dihydropurin-6-one
CID 135546991
methyl 3-nitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 726085
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 8-bromo-4-oxo-5H-pyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 102575760
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022

Frequently Asked Questions

What is the IUPAC name of methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate?
The IUPAC name of methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate (CID 131858369) is methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate.
What is the SMILES notation for methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate?
The canonical SMILES for methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate is COC(=O)c1cc(=O)n2cnc3nc[nH]c3c2c1.
What is the InChIKey of methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate?
The InChIKey is JEWCVVBFPOOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c1-18-11(17)6-2-7-9-10(13-4-12-9)14-5-15(7)8(16)3-6/h2-5H,1H3,(H,12,13).
What are the key properties of methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate?
methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate has a molecular weight of 244.21 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-1H-pyrido[2,1-f]purine-9-carboxylate is sourced from PubChem (CID 131858369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).