ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate

C19H20N6O4 — CID 59360878

IUPACethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccccn3)nc3cc([N+](=O)[O-])cnc32)CC1
InChIInChI=1S/C19H20N6O4/c1-2-29-19(26)23-9-6-13(7-10-23)24-17-16(11-14(12-21-17)25(27)28)22-18(24)15-5-3-4-8-20-15/h3-5,8,11-13H,2,6-7,9-10H2,1H3
InChIKeyQYBLFMUXNXHOSJ-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.19
Rot. Bonds4

About ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate

ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate (PubChem CID 59360878) has the molecular formula C19H20N6O4 and a molecular weight of 396.41 g/mol. Its IUPAC name is ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
PubChem CID59360878
Molecular FormulaC19H20N6O4
Molecular Weight396.41 g/mol
Exact Mass396.15
IUPAC Nameethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(-c3ccccn3)nc3cc([N+](=O)[O-])cnc32)CC1
InChIInChI=1S/C19H20N6O4/c1-2-29-19(26)23-9-6-13(7-10-23)24-17-16(11-14(12-21-17)25(27)28)22-18(24)15-5-3-4-8-20-15/h3-5,8,11-13H,2,6-7,9-10H2,1H3
InChIKeyQYBLFMUXNXHOSJ-UHFFFAOYSA-N
XLogP3.19
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate (CID 59360878) is ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(-c3ccccn3)nc3cc([N+](=O)[O-])cnc32)CC1.
What is the InChIKey of ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
The InChIKey is QYBLFMUXNXHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4/c1-2-29-19(26)23-9-6-13(7-10-23)24-17-16(11-14(12-21-17)25(27)28)22-18(24)15-5-3-4-8-20-15/h3-5,8,11-13H,2,6-7,9-10H2,1H3.
What are the key properties of ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate?
ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-nitro-2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59360878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).