2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine

C20H22N4O3 — CID 75238427

IUPAC2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCOc1cccc(C=CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H22N4O3/c1-15-9-10-18(24(25)26)20(21-15)23-13-11-16(12-14-23)5-3-6-17-7-4-8-19(22-17)27-2/h3-10H,11-14H2,1-2H3
InChIKeyPOHGVTRHIPJDHT-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.94
Rot. Bonds5

About 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine

2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (PubChem CID 75238427) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
PubChem CID75238427
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
SMILESCOc1cccc(C=CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C20H22N4O3/c1-15-9-10-18(24(25)26)20(21-15)23-13-11-16(12-14-23)5-3-6-17-7-4-8-19(22-17)27-2/h3-10H,11-14H2,1-2H3
InChIKeyPOHGVTRHIPJDHT-UHFFFAOYSA-N
XLogP3.94
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The IUPAC name of 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine (CID 75238427) is 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is COc1cccc(C=CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
The InChIKey is POHGVTRHIPJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15-9-10-18(24(25)26)20(21-15)23-13-11-16(12-14-23)5-3-6-17-7-4-8-19(22-17)27-2/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine?
2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine has a molecular weight of 366.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine is sourced from PubChem (CID 75238427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).