2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide

C25H32N4O3 — CID 75125847

IUPAC2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N3CCOCC3)c2C)cc1
InChIInChI=1S/C25H32N4O3/c1-18-14-20(19(2)29(18)22-6-8-23(31-5)9-7-22)15-21(16-26)24(30)27-17-25(3,4)28-10-12-32-13-11-28/h6-9,14-15H,10-13,17H2,1-5H3,(H,27,30)
InChIKeyYIKUILLYQXLSOP-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.24
Rot. Bonds7

About 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide

2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide (PubChem CID 75125847) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
PubChem CID75125847
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
SMILESCOc1ccc(-n2c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N3CCOCC3)c2C)cc1
InChIInChI=1S/C25H32N4O3/c1-18-14-20(19(2)29(18)22-6-8-23(31-5)9-7-22)15-21(16-26)24(30)27-17-25(3,4)28-10-12-32-13-11-28/h6-9,14-15H,10-13,17H2,1-5H3,(H,27,30)
InChIKeyYIKUILLYQXLSOP-UHFFFAOYSA-N
XLogP3.24
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 46597811
(E)-2-cyano-N-[(2,5-dimethoxyphenyl)methyl]-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 34867258
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-oxo-3-(propylamino)propyl]prop-2-enamide
CID 99196253
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 55688631
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
(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
(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55338777
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]prop-2-enamide
CID 37481173
(E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[1-oxo-1-(propylamino)propan-2-yl]prop-2-enamide
CID 46540978

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide (CID 75125847) is 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide is COc1ccc(-n2c(C)cc(C=C(C#N)C(=O)NCC(C)(C)N3CCOCC3)c2C)cc1.
What is the InChIKey of 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
The InChIKey is YIKUILLYQXLSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-18-14-20(19(2)29(18)22-6-8-23(31-5)9-7-22)15-21(16-26)24(30)27-17-25(3,4)28-10-12-32-13-11-28/h6-9,14-15H,10-13,17H2,1-5H3,(H,27,30).
What are the key properties of 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide?
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide has a molecular weight of 436.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide is sourced from PubChem (CID 75125847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).