(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

C25H34N6O — CID 86899018

IUPAC(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
SMILESCCn1cnnc1C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C25H34N6O/c1-4-29-17-27-28-24(29)20-10-12-30(13-11-20)25(32)22(16-26)15-21-14-18(2)31(19(21)3)23-8-6-5-7-9-23/h14-15,17,20,23H,4-13H2,1-3H3/b22-15+
InChIKeyLTMOFGKIPCHIHD-PXLXIMEGSA-N
MW434.59 g/mol
LogP4.53
Rot. Bonds5

About (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

(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 (PubChem CID 86899018) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86899018
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name(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
SMILESCCn1cnnc1C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1
InChIInChI=1S/C25H34N6O/c1-4-29-17-27-28-24(29)20-10-12-30(13-11-20)25(32)22(16-26)15-21-14-18(2)31(19(21)3)23-8-6-5-7-9-23/h14-15,17,20,23H,4-13H2,1-3H3/b22-15+
InChIKeyLTMOFGKIPCHIHD-PXLXIMEGSA-N
XLogP4.53
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[1-[(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
CID 86882809
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethylpiperidine-1-carbonyl)prop-2-enenitrile
CID 24672024
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]prop-2-enamide
CID 86935731
(E)-2-(4-benzylpiperazine-1-carbonyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 24632316
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427
(Z)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-oxopiperazine-1-carbonyl)prop-2-enenitrile
CID 47023347
2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 2874463
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2-methylsulfanylethyl)prop-2-enamide
CID 86975352
(E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 29098179
phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
(Z)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 1350409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cnnc1C1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C3CCCCC3)c2C)CC1.
What is the InChIKey of (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?
The InChIKey is LTMOFGKIPCHIHD-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H34N6O/c1-4-29-17-27-28-24(29)20-10-12-30(13-11-20)25(32)22(16-26)15-21-14-18(2)31(19(21)3)23-8-6-5-7-9-23/h14-15,17,20,23H,4-13H2,1-3H3/b22-15+.
What are the key properties of (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?
(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 has a molecular weight of 434.59 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86899018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).