N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide

C30H32N4O3 — CID 39511528

IUPACN-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)c2C)cc1
InChIInChI=1S/C30H32N4O3/c1-20-7-5-6-8-28(20)29(35)32-25-13-15-33(16-14-25)30(36)24(19-31)18-23-17-21(2)34(22(23)3)26-9-11-27(37-4)12-10-26/h5-12,17-18,25H,13-16H2,1-4H3,(H,32,35)/b24-18+
InChIKeyBUKWHETUZFKBLX-HKOYGPOVSA-N
MW496.61 g/mol
LogP4.74
Rot. Bonds6

About N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide

N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 39511528) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID39511528
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC NameN-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)c2C)cc1
InChIInChI=1S/C30H32N4O3/c1-20-7-5-6-8-28(20)29(35)32-25-13-15-33(16-14-25)30(36)24(19-31)18-23-17-21(2)34(22(23)3)26-9-11-27(37-4)12-10-26/h5-12,17-18,25H,13-16H2,1-4H3,(H,32,35)/b24-18+
InChIKeyBUKWHETUZFKBLX-HKOYGPOVSA-N
XLogP4.74
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
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

1-[(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidine-4-carbonitrile
CID 49062722
(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
N'-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]benzohydrazide
CID 55341721
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126223486
2-(4-acetylpiperazine-1-carbonyl)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enenitrile
CID 78777673
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323
(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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide (CID 39511528) is N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)c2C)cc1.
What is the InChIKey of N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is BUKWHETUZFKBLX-HKOYGPOVSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-20-7-5-6-8-28(20)29(35)32-25-13-15-33(16-14-25)30(36)24(19-31)18-23-17-21(2)34(22(23)3)26-9-11-27(37-4)12-10-26/h5-12,17-18,25H,13-16H2,1-4H3,(H,32,35)/b24-18+.
What are the key properties of N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 496.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 39511528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).