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

C22H28N4O6 — CID 59389533

IUPACethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(CC4CCCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N4O6/c1-2-30-22(29)26-10-8-16(9-11-26)25-32-21-23-19(28)18-15(12-14-6-4-3-5-7-14)13-17(27)31-20(18)24-21/h13-14H,2-12H2,1H3,(H,23,24,28)
InChIKeyADXDKFCXZOJXON-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.99
Rot. Bonds5

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

ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate (PubChem CID 59389533) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
PubChem CID59389533
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Nameethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(CC4CCCCC4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N4O6/c1-2-30-22(29)26-10-8-16(9-11-26)25-32-21-23-19(28)18-15(12-14-6-4-3-5-7-14)13-17(27)31-20(18)24-21/h13-14H,2-12H2,1H3,(H,23,24,28)
InChIKeyADXDKFCXZOJXON-UHFFFAOYSA-N
XLogP2.99
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate (CID 59389533) is ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(CC4CCCCC4)c3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The InChIKey is ADXDKFCXZOJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-2-30-22(29)26-10-8-16(9-11-26)25-32-21-23-19(28)18-15(12-14-6-4-3-5-7-14)13-17(27)31-20(18)24-21/h13-14H,2-12H2,1H3,(H,23,24,28).
What are the key properties of ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(cyclohexylmethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate is sourced from PubChem (CID 59389533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).