3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine

C80H82N14O8 — CID 160948828

IUPAC3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESC=C(C#Cc1ccc(C)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1ccccc1C)N1CCN(c2ncccc2[N+](=O)[O-])CC1.COc1ccc(C#CC(=O)N2CCN(c3cccc(C)n3)CC2)cc1.COc1ccccc1C#CC(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/2C20H20N4O2.2C20H21N3O2/c1-16-5-8-18(9-6-16)10-7-17(2)22-12-14-23(15-13-22)20-19(24(25)26)4-3-11-21-20;1-16-6-3-4-7-18(16)10-9-17(2)22-12-14-23(15-13-22)20-19(24(25)26)8-5-11-21-20;1-16-6-5-9-19(21-16)22-12-14-23(15-13-22)20(24)11-10-17-7-3-4-8-18(17)25-2;1-16-4-3-5-19(21-16)22-12-14-23(15-13-22)20(24)11-8-17-6-9-18(25-2)10-7-17/h3-6,8-9,11H,2,12-15H2,1H3;3-8,11H,2,12-15H2,1H3;3-9H,12-15H2,1-2H3;3-7,9-10H,12-15H2,1-2H3
InChIKeySVMDXBSFOXMWQH-UHFFFAOYSA-N
MW1367.63 g/mol
LogP10.17
Rot. Bonds10

About 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine

3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 160948828) has the molecular formula C80H82N14O8 and a molecular weight of 1367.63 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID160948828
Molecular FormulaC80H82N14O8
Molecular Weight1367.63 g/mol
Exact Mass1366.64
IUPAC Name3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESC=C(C#Cc1ccc(C)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1ccccc1C)N1CCN(c2ncccc2[N+](=O)[O-])CC1.COc1ccc(C#CC(=O)N2CCN(c3cccc(C)n3)CC2)cc1.COc1ccccc1C#CC(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/2C20H20N4O2.2C20H21N3O2/c1-16-5-8-18(9-6-16)10-7-17(2)22-12-14-23(15-13-22)20-19(24(25)26)4-3-11-21-20;1-16-6-3-4-7-18(16)10-9-17(2)22-12-14-23(15-13-22)20-19(24(25)26)8-5-11-21-20;1-16-6-5-9-19(21-16)22-12-14-23(15-13-22)20(24)11-10-17-7-3-4-8-18(17)25-2;1-16-4-3-5-19(21-16)22-12-14-23(15-13-22)20(24)11-8-17-6-9-18(25-2)10-7-17/h3-6,8-9,11H,2,12-15H2,1H3;3-8,11H,2,12-15H2,1H3;3-9H,12-15H2,1-2H3;3-7,9-10H,12-15H2,1-2H3
InChIKeySVMDXBSFOXMWQH-UHFFFAOYSA-N
XLogP10.17
TPSA216.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.63
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine (CID 160948828) is 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine is C=C(C#Cc1ccc(C)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1ccccc1C)N1CCN(c2ncccc2[N+](=O)[O-])CC1.COc1ccc(C#CC(=O)N2CCN(c3cccc(C)n3)CC2)cc1.COc1ccccc1C#CC(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is SVMDXBSFOXMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O2.2C20H21N3O2/c1-16-5-8-18(9-6-16)10-7-17(2)22-12-14-23(15-13-22)20-19(24(25)26)4-3-11-21-20;1-16-6-3-4-7-18(16)10-9-17(2)22-12-14-23(15-13-22)20-19(24(25)26)8-5-11-21-20;1-16-6-5-9-19(21-16)22-12-14-23(15-13-22)20(24)11-10-17-7-3-4-8-18(17)25-2;1-16-4-3-5-19(21-16)22-12-14-23(15-13-22)20(24)11-8-17-6-9-18(25-2)10-7-17/h3-6,8-9,11H,2,12-15H2,1H3;3-8,11H,2,12-15H2,1H3;3-9H,12-15H2,1-2H3;3-7,9-10H,12-15H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine?
3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 1367.63 g/mol, XLogP of 10.17, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 160948828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).