ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate

C25H36N4O3 — CID 86882809

IUPACethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C25H36N4O3/c1-5-32-25(31)27(4)22-11-13-28(14-12-22)24(30)21(17-26)16-20-15-18(2)29(19(20)3)23-9-7-6-8-10-23/h15-16,22-23H,5-14H2,1-4H3/b21-16+
InChIKeyUWDRNJMLSJNRGJ-LTGZKZEYSA-N
MW440.59 g/mol
LogP4.60
Rot. Bonds5

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

ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 86882809) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID86882809
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Nameethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C25H36N4O3/c1-5-32-25(31)27(4)22-11-13-28(14-12-22)24(30)21(17-26)16-20-15-18(2)29(19(20)3)23-9-7-6-8-10-23/h15-16,22-23H,5-14H2,1-4H3/b21-16+
InChIKeyUWDRNJMLSJNRGJ-LTGZKZEYSA-N
XLogP4.60
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[4-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]prop-2-enenitrile
CID 86899018
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
CID 24672024
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961455
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
CID 47023347
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961470
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate (CID 86882809) is ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate is CCOC(=O)N(C)C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1.
What is the InChIKey of ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is UWDRNJMLSJNRGJ-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-5-32-25(31)27(4)22-11-13-28(14-12-22)24(30)21(17-26)16-20-15-18(2)29(19(20)3)23-9-7-6-8-10-23/h15-16,22-23H,5-14H2,1-4H3/b21-16+.
What are the key properties of ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 440.59 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 86882809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).