1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile

C23H24N4O2 — CID 49062722

IUPAC1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N3CCC(C#N)CC3)c2C)cc1
InChIInChI=1S/C23H24N4O2/c1-16-12-19(17(2)27(16)21-4-6-22(29-3)7-5-21)13-20(15-25)23(28)26-10-8-18(14-24)9-11-26/h4-7,12-13,18H,8-11H2,1-3H3/b20-13-
InChIKeyIFEKZFHCAGGBCK-MOSHPQCFSA-N
MW388.47 g/mol
LogP3.77
Rot. Bonds4

About 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile

1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile (PubChem CID 49062722) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
PubChem CID49062722
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
SMILESCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N3CCC(C#N)CC3)c2C)cc1
InChIInChI=1S/C23H24N4O2/c1-16-12-19(17(2)27(16)21-4-6-22(29-3)7-5-21)13-20(15-25)23(28)26-10-8-18(14-24)9-11-26/h4-7,12-13,18H,8-11H2,1-3H3/b20-13-
InChIKeyIFEKZFHCAGGBCK-MOSHPQCFSA-N
XLogP3.77
TPSA82.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]prop-2-enenitrile
CID 75127562
(E)-2-(2,6-dimethylmorpholine-4-carbonyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 42906071
N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide
CID 39511528
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16556370
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52513905

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile (CID 49062722) is 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile is COc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N3CCC(C#N)CC3)c2C)cc1.
What is the InChIKey of 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile?
The InChIKey is IFEKZFHCAGGBCK-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16-12-19(17(2)27(16)21-4-6-22(29-3)7-5-21)13-20(15-25)23(28)26-10-8-18(14-24)9-11-26/h4-7,12-13,18H,8-11H2,1-3H3/b20-13-.
What are the key properties of 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile?
1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).