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

C20H20N4O2 — CID 25181642

IUPAC6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cccc(C#C/C=C2/CCCN(c3nc(C)ccc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C20H20N4O2/c1-15-6-3-9-18(21-15)10-4-7-17-8-5-13-23(14-17)20-19(24(25)26)12-11-16(2)22-20/h3,6-7,9,11-12H,5,8,13-14H2,1-2H3/b17-7-
InChIKeyNQDVPJBFJIXQOL-IDUWFGFVSA-N
MW348.41 g/mol
LogP3.58
Rot. Bonds2

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

6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 25181642) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID25181642
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESCc1cccc(C#C/C=C2/CCCN(c3nc(C)ccc3[N+](=O)[O-])C2)n1
InChIInChI=1S/C20H20N4O2/c1-15-6-3-9-18(21-15)10-4-7-17-8-5-13-23(14-17)20-19(24(25)26)12-11-16(2)22-20/h3,6-7,9,11-12H,5,8,13-14H2,1-2H3/b17-7-
InChIKeyNQDVPJBFJIXQOL-IDUWFGFVSA-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'}

Analyze 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-{4-[3-(6-Methylpyridin-2-yl)prop-2-ynylidene]piperidin-1-yl}-3-nitropyridine
CID 25183668
2-Methyl-6-{3-[1-(2-nitrophenyl)piperidin-4-ylidene]prop-1-ynyl}pyridine
CID 25183670
3-Nitro-2-[4-(3-phenylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 25183673
3-Nitro-2-[4-(3-pyridin-2-ylprop-2-ynylidene)piperidin-1-yl]pyridine
CID 86627336
2-[4-[3-(3-Methylphenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 87549991
N-methyl-5-nitro-N-(2-pyridin-2-ylethyl)pyridin-2-amine
CID 2848814
1-(5-Nitropyridin-2-yl)-4-phenylpiperazine
CID 2848979
6-[3-[1-(6-Methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]pyridine-3-carbonitrile
CID 122183738
3-Nitro-2,6-dipiperidinopyridine
CID 2741355
1-(3-Nitro-2-pyridinyl)-4-(3-phenylprop-2-ynyl)piperazine
CID 20763893
1-[4-(6-Ethenyl-3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122183732
5-methyl-2-[(3E)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
CID 122183739

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 25181642) is 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is Cc1cccc(C#C/C=C2/CCCN(c3nc(C)ccc3[N+](=O)[O-])C2)n1.
What is the InChIKey of 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is NQDVPJBFJIXQOL-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-15-6-3-9-18(21-15)10-4-7-17-8-5-13-23(14-17)20-19(24(25)26)12-11-16(2)22-20/h3,6-7,9,11-12H,5,8,13-14H2,1-2H3/b17-7-.
What are the key properties of 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
6-methyl-2-[(3Z)-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 6-methyl-2-[(3Z)-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 25181642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).