ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H28N4O6 — CID 24742505

IUPACethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCc1cc(=O)oc2nc(ON=C3CC4CCC(C3)N4C(=O)OCC)[nH]c(=O)c12
InChIInChI=1S/C22H28N4O6/c1-3-5-6-7-13-10-17(27)31-20-18(13)19(28)23-21(24-20)32-25-14-11-15-8-9-16(12-14)26(15)22(29)30-4-2/h10,15-16H,3-9,11-12H2,1-2H3,(H,23,24,28)
InChIKeyMJJHMYLSFNHOSI-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.13
Rot. Bonds7

About ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 24742505) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID24742505
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Nameethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCc1cc(=O)oc2nc(ON=C3CC4CCC(C3)N4C(=O)OCC)[nH]c(=O)c12
InChIInChI=1S/C22H28N4O6/c1-3-5-6-7-13-10-17(27)31-20-18(13)19(28)23-21(24-20)32-25-14-11-15-8-9-16(12-14)26(15)22(29)30-4-2/h10,15-16H,3-9,11-12H2,1-2H3,(H,23,24,28)
InChIKeyMJJHMYLSFNHOSI-UHFFFAOYSA-N
XLogP3.13
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.13
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'}

Analyze ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 24742505) is ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCc1cc(=O)oc2nc(ON=C3CC4CCC(C3)N4C(=O)OCC)[nH]c(=O)c12.
What is the InChIKey of ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MJJHMYLSFNHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6/c1-3-5-6-7-13-10-17(27)31-20-18(13)19(28)23-21(24-20)32-25-14-11-15-8-9-16(12-14)26(15)22(29)30-4-2/h10,15-16H,3-9,11-12H2,1-2H3,(H,23,24,28).
What are the key properties of ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 24742505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).