methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C17H14N6O3 — CID 156813138

IUPACmethyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc2cnn(Cc3cccc4cccnc34)c2c(=O)[nH]1
InChIInChI=1S/C17H14N6O3/c1-26-17(25)22-16-20-12-8-19-23(14(12)15(24)21-16)9-11-5-2-4-10-6-3-7-18-13(10)11/h2-8H,9H2,1H3,(H2,20,21,22,24,25)
InChIKeyKLAXESWSEBCABQ-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.89
Rot. Bonds3

About methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 156813138) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID156813138
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Namemethyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1nc2cnn(Cc3cccc4cccnc34)c2c(=O)[nH]1
InChIInChI=1S/C17H14N6O3/c1-26-17(25)22-16-20-12-8-19-23(14(12)15(24)21-16)9-11-5-2-4-10-6-3-7-18-13(10)11/h2-8H,9H2,1H3,(H2,20,21,22,24,25)
InChIKeyKLAXESWSEBCABQ-UHFFFAOYSA-N
XLogP1.89
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methoxy-3-[[5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]benzoate
CID 165370630
methyl N-[1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 146328707
tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 156813056
[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamic acid
CID 166681440
4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylic acid
CID 175315161
methyl N-(2-quinolin-8-ylethyl)carbamate
CID 115577084
tert-butyl 4-[8-[[3-iodo-5-(methoxycarbonylamino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]quinolin-5-yl]piperidine-1-carboxylate
CID 156813142
5-ethyl-1-(quinolin-8-ylmethyl)pyrimidine-2,4-dione
CID 66329338
2-methoxy-N-(quinolin-8-ylmethyl)acetamide
CID 47468683
N-(2-methoxyethyl)-2-(quinolin-8-ylmethylamino)acetamide
CID 112723633
methyl 5-amino-1-(quinolin-8-ylmethyl)imidazole-4-carboxylate
CID 103545848
methyl 2-(quinolin-8-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 81435793

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 156813138) is methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is COC(=O)Nc1nc2cnn(Cc3cccc4cccnc34)c2c(=O)[nH]1.
What is the InChIKey of methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is KLAXESWSEBCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-26-17(25)22-16-20-12-8-19-23(14(12)15(24)21-16)9-11-5-2-4-10-6-3-7-18-13(10)11/h2-8H,9H2,1H3,(H2,20,21,22,24,25).
What are the key properties of methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 350.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-oxo-1-(quinolin-8-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 156813138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).