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

C21H22N6O6 — CID 69153942

IUPACethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2nc(Oc3ccc(-n4cncn4)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O6/c1-2-31-21(28)33-17-9-11-25(12-10-17)20-18(27(29)30)7-8-19(24-20)32-16-5-3-15(4-6-16)26-14-22-13-23-26/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyHTCUCRLQGJHFCU-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.50
Rot. Bonds7

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

ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate (PubChem CID 69153942) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate
PubChem CID69153942
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Nameethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate
SMILESCCOC(=O)OC1CCN(c2nc(Oc3ccc(-n4cncn4)cc3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H22N6O6/c1-2-31-21(28)33-17-9-11-25(12-10-17)20-18(27(29)30)7-8-19(24-20)32-16-5-3-15(4-6-16)26-14-22-13-23-26/h3-8,13-14,17H,2,9-12H2,1H3
InChIKeyHTCUCRLQGJHFCU-UHFFFAOYSA-N
XLogP3.50
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate?
The IUPAC name of ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate (CID 69153942) is ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate.
What is the SMILES notation for ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate?
The canonical SMILES for ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate is CCOC(=O)OC1CCN(c2nc(Oc3ccc(-n4cncn4)cc3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate?
The InChIKey is HTCUCRLQGJHFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6/c1-2-31-21(28)33-17-9-11-25(12-10-17)20-18(27(29)30)7-8-19(24-20)32-16-5-3-15(4-6-16)26-14-22-13-23-26/h3-8,13-14,17H,2,9-12H2,1H3.
What are the key properties of ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate?
ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate has a molecular weight of 454.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1-[3-nitro-6-[4-(1,2,4-triazol-1-yl)phenoxy]-2-pyridinyl]piperidin-4-yl] carbonate is sourced from PubChem (CID 69153942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).