[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H27N3O4 — CID 46811202

IUPAC[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(C)C)c2C)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)25-22(27)17(5)30-23(28)19(13-24)12-18-11-15(3)26(16(18)4)20-7-9-21(29-6)10-8-20/h7-12,14,17H,1-6H3,(H,25,27)/b19-12+
InChIKeyGOIHOHYEBQEMRT-XDHOZWIPSA-N
MW409.49 g/mol
LogP3.47
Rot. Bonds7

About [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 46811202) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID46811202
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(C)C)c2C)cc1
InChIInChI=1S/C23H27N3O4/c1-14(2)25-22(27)17(5)30-23(28)19(13-24)12-18-11-15(3)26(16(18)4)20-7-9-21(29-6)10-8-20/h7-12,14,17H,1-6H3,(H,25,27)/b19-12+
InChIKeyGOIHOHYEBQEMRT-XDHOZWIPSA-N
XLogP3.47
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.47
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

[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55421207
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 24674452
(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
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372296
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16510256
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-propan-2-ylprop-2-enamide
CID 6062438
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 46811202) is [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(C)C)c2C)cc1.
What is the InChIKey of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is GOIHOHYEBQEMRT-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-14(2)25-22(27)17(5)30-23(28)19(13-24)12-18-11-15(3)26(16(18)4)20-7-9-21(29-6)10-8-20/h7-12,14,17H,1-6H3,(H,25,27)/b19-12+.
What are the key properties of [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 409.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 46811202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).