benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate

C22H23N3O6 — CID 59304548

IUPACbenzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIInChI=1S/C22H23N3O6/c26-17-12-16(18-19(27)23-21(28)24-20(18)31-17)7-6-14-8-10-25(11-9-14)22(29)30-13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H2,23,24,27,28)
InChIKeyKTCOYQXEJDFEKH-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.15
Rot. Bonds5

About benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate

benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate (PubChem CID 59304548) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
PubChem CID59304548
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namebenzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1
InChIInChI=1S/C22H23N3O6/c26-17-12-16(18-19(27)23-21(28)24-20(18)31-17)7-6-14-8-10-25(11-9-14)22(29)30-13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H2,23,24,27,28)
InChIKeyKTCOYQXEJDFEKH-UHFFFAOYSA-N
XLogP2.15
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate (CID 59304548) is benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)CC1.
What is the InChIKey of benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is KTCOYQXEJDFEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-17-12-16(18-19(27)23-21(28)24-20(18)31-17)7-6-14-8-10-25(11-9-14)22(29)30-13-15-4-2-1-3-5-15/h1-5,12,14H,6-11,13H2,(H2,23,24,27,28).
What are the key properties of benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate?
benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).