ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate

C26H27N3O7 — CID 69152966

IUPACethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2nc(Oc3ccc(-c4ccc(OC)cc4)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H27N3O7/c1-3-34-26(30)36-22-14-16-28(17-15-22)25-23(29(31)32)12-13-24(27-25)35-21-10-6-19(7-11-21)18-4-8-20(33-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3
InChIKeyIEMSTXWLVGGWIC-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.60
Rot. Bonds8

About ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate

ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate (PubChem CID 69152966) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate
PubChem CID69152966
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Nameethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2nc(Oc3ccc(-c4ccc(OC)cc4)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H27N3O7/c1-3-34-26(30)36-22-14-16-28(17-15-22)25-23(29(31)32)12-13-24(27-25)35-21-10-6-19(7-11-21)18-4-8-20(33-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3
InChIKeyIEMSTXWLVGGWIC-UHFFFAOYSA-N
XLogP5.60
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate?
The IUPAC name of ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate (CID 69152966) is ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2nc(Oc3ccc(-c4ccc(OC)cc4)cc3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate?
The InChIKey is IEMSTXWLVGGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-3-34-26(30)36-22-14-16-28(17-15-22)25-23(29(31)32)12-13-24(27-25)35-21-10-6-19(7-11-21)18-4-8-20(33-2)9-5-18/h4-13,22H,3,14-17H2,1-2H3.
What are the key properties of ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate?
ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate has a molecular weight of 493.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[6-[4-(4-methoxyphenyl)phenoxy]-3-nitro-2-pyridinyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 69152966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).