1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone

C22H21N3O3 — CID 87550106

IUPAC1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C#CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H21N3O3/c1-16-9-10-21(25(27)28)22(23-16)24-13-11-18(12-14-24)5-3-6-19-7-4-8-20(15-19)17(2)26/h4-5,7-10,15H,11-14H2,1-2H3
InChIKeyIUWWNWGTFOYBMU-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.08
Rot. Bonds3

About 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone

1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone (PubChem CID 87550106) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone
PubChem CID87550106
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C#CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H21N3O3/c1-16-9-10-21(25(27)28)22(23-16)24-13-11-18(12-14-24)5-3-6-19-7-4-8-20(15-19)17(2)26/h4-5,7-10,15H,11-14H2,1-2H3
InChIKeyIUWWNWGTFOYBMU-UHFFFAOYSA-N
XLogP4.08
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.08
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 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone?
The IUPAC name of 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone (CID 87550106) is 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone is CC(=O)c1cccc(C#CC=C2CCN(c3nc(C)ccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone?
The InChIKey is IUWWNWGTFOYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-16-9-10-21(25(27)28)22(23-16)24-13-11-18(12-14-24)5-3-6-19-7-4-8-20(15-19)17(2)26/h4-5,7-10,15H,11-14H2,1-2H3.
What are the key properties of 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone?
1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone has a molecular weight of 375.43 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone is sourced from PubChem (CID 87550106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).