5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

C20H20N4O2 — CID 122183739

IUPAC5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O2/c1-15-12-19(24(25)26)20(21-13-15)23-11-5-8-17(14-23)7-4-10-18-9-3-6-16(2)22-18/h3,6-7,9,12-13H,5,8,11,14H2,1-2H3/b17-7+
InChIKeyOTCIZTDNRWBZJS-REZTVBANSA-N
MW348.41 g/mol
LogP3.58
Rot. Bonds2

About 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 122183739) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID122183739
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O2/c1-15-12-19(24(25)26)20(21-13-15)23-11-5-8-17(14-23)7-4-10-18-9-3-6-16(2)22-18/h3,6-7,9,12-13H,5,8,11,14H2,1-2H3/b17-7+
InChIKeyOTCIZTDNRWBZJS-REZTVBANSA-N
XLogP3.58
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 122183739) is 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is Cc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is OTCIZTDNRWBZJS-REZTVBANSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-15-12-19(24(25)26)20(21-13-15)23-11-5-8-17(14-23)7-4-10-18-9-3-6-16(2)22-18/h3,6-7,9,12-13H,5,8,11,14H2,1-2H3/b17-7+.
What are the key properties of 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine has a molecular weight of 348.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 122183739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).