methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate

C17H22N4O5 — CID 168853534

IUPACmethyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc3c(cnn3C3COC3)c(=O)[nH]2)CC1
InChIInChI=1S/C17H22N4O5/c1-24-16(23)17(25-2)5-3-10(4-6-17)13-19-14-12(15(22)20-13)7-18-21(14)11-8-26-9-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,20,22)
InChIKeyCSJTXLLFEWMCDO-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.91
Rot. Bonds4

About methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate

methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate (PubChem CID 168853534) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
PubChem CID168853534
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Namemethyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC)CCC(c2nc3c(cnn3C3COC3)c(=O)[nH]2)CC1
InChIInChI=1S/C17H22N4O5/c1-24-16(23)17(25-2)5-3-10(4-6-17)13-19-14-12(15(22)20-13)7-18-21(14)11-8-26-9-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,20,22)
InChIKeyCSJTXLLFEWMCDO-UHFFFAOYSA-N
XLogP0.91
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate (CID 168853534) is methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate is COC(=O)C1(OC)CCC(c2nc3c(cnn3C3COC3)c(=O)[nH]2)CC1.
What is the InChIKey of methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?
The InChIKey is CSJTXLLFEWMCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-24-16(23)17(25-2)5-3-10(4-6-17)13-19-14-12(15(22)20-13)7-18-21(14)11-8-26-9-11/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate?
methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-4-[1-(oxetan-3-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 168853534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).