[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C28H32N4O4 — CID 16510256

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)c2C)cc1
InChIInChI=1S/C28H32N4O4/c1-5-35-25-11-9-24(10-12-25)32-19(2)15-22(20(32)3)16-23(17-29)27(34)36-21(4)26(33)31-28(18-30)13-7-6-8-14-28/h9-12,15-16,21H,5-8,13-14H2,1-4H3,(H,31,33)/b23-16+
InChIKeyNZKJLEKQUOJZGW-XQNSMLJCSA-N
MW488.59 g/mol
LogP4.67
Rot. Bonds8

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 16510256) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID16510256
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)c2C)cc1
InChIInChI=1S/C28H32N4O4/c1-5-35-25-11-9-24(10-12-25)32-19(2)15-22(20(32)3)16-23(17-29)27(34)36-21(4)26(33)31-28(18-30)13-7-6-8-14-28/h9-12,15-16,21H,5-8,13-14H2,1-4H3,(H,31,33)/b23-16+
InChIKeyNZKJLEKQUOJZGW-XQNSMLJCSA-N
XLogP4.67
TPSA117.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
[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
[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-amino-2-oxoethyl) (Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2488153
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-ethylphenyl)prop-2-enamide
CID 126193426
[2-amino-1-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 43036881
(3-methyl-1,2,4-oxadiazol-5-yl)methyl (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 31047515
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332625

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [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) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC3(C#N)CCCCC3)c2C)cc1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is NZKJLEKQUOJZGW-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-5-35-25-11-9-24(10-12-25)32-19(2)15-22(20(32)3)16-23(17-29)27(34)36-21(4)26(33)31-28(18-30)13-7-6-8-14-28/h9-12,15-16,21H,5-8,13-14H2,1-4H3,(H,31,33)/b23-16+.
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 488.59 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 16510256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).