cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate

C25H33N3O6 — CID 58187556

IUPACcyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate
SMILESCCCCCc1cc(=O)oc2nc(ON=C3CCC(CC(=O)OC4CCCC4)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H33N3O6/c1-2-3-4-7-17-15-21(30)33-24-22(17)23(31)26-25(27-24)34-28-18-12-10-16(11-13-18)14-20(29)32-19-8-5-6-9-19/h15-16,19H,2-14H2,1H3,(H,26,27,31)/b28-18-
InChIKeyDWGAIJTVTHUNPZ-VEILYXNESA-N
MW471.55 g/mol
LogP4.41
Rot. Bonds9

About cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate

cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate (PubChem CID 58187556) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate
PubChem CID58187556
Molecular FormulaC25H33N3O6
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Namecyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate
SMILESCCCCCc1cc(=O)oc2nc(ON=C3CCC(CC(=O)OC4CCCC4)CC3)[nH]c(=O)c12
InChIInChI=1S/C25H33N3O6/c1-2-3-4-7-17-15-21(30)33-24-22(17)23(31)26-25(27-24)34-28-18-12-10-16(11-13-18)14-20(29)32-19-8-5-6-9-19/h15-16,19H,2-14H2,1H3,(H,26,27,31)/b28-18-
InChIKeyDWGAIJTVTHUNPZ-VEILYXNESA-N
XLogP4.41
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate?
The IUPAC name of cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate (CID 58187556) is cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate.
What is the SMILES notation for cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate?
The canonical SMILES for cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate is CCCCCc1cc(=O)oc2nc(ON=C3CCC(CC(=O)OC4CCCC4)CC3)[nH]c(=O)c12.
What is the InChIKey of cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate?
The InChIKey is DWGAIJTVTHUNPZ-VEILYXNESA-N. The full InChI is InChI=1S/C25H33N3O6/c1-2-3-4-7-17-15-21(30)33-24-22(17)23(31)26-25(27-24)34-28-18-12-10-16(11-13-18)14-20(29)32-19-8-5-6-9-19/h15-16,19H,2-14H2,1H3,(H,26,27,31)/b28-18-.
What are the key properties of cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate?
cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate has a molecular weight of 471.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate is sourced from PubChem (CID 58187556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).