(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide

C17H23N3O — CID 7188416

IUPAC(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1C[C@@H](NC(=O)/C(C#N)=C/c2ccc[nH]2)CC(C)(C)C1
InChIInChI=1S/C17H23N3O/c1-12-7-15(10-17(2,3)9-12)20-16(21)13(11-18)8-14-5-4-6-19-14/h4-6,8,12,15,19H,7,9-10H2,1-3H3,(H,20,21)/b13-8+/t12-,15-/m1/s1
InChIKeyREZILLLCWFFIJX-PUWKQBKRSA-N
MW285.39 g/mol
LogP3.25
Rot. Bonds3

About (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide

(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide (PubChem CID 7188416) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide
PubChem CID7188416
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1C[C@@H](NC(=O)/C(C#N)=C/c2ccc[nH]2)CC(C)(C)C1
InChIInChI=1S/C17H23N3O/c1-12-7-15(10-17(2,3)9-12)20-16(21)13(11-18)8-14-5-4-6-19-14/h4-6,8,12,15,19H,7,9-10H2,1-3H3,(H,20,21)/b13-8+/t12-,15-/m1/s1
InChIKeyREZILLLCWFFIJX-PUWKQBKRSA-N
XLogP3.25
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide (CID 7188416) is (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide is C[C@@H]1C[C@@H](NC(=O)/C(C#N)=C/c2ccc[nH]2)CC(C)(C)C1.
What is the InChIKey of (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide?
The InChIKey is REZILLLCWFFIJX-PUWKQBKRSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-7-15(10-17(2,3)9-12)20-16(21)13(11-18)8-14-5-4-6-19-14/h4-6,8,12,15,19H,7,9-10H2,1-3H3,(H,20,21)/b13-8+/t12-,15-/m1/s1.
What are the key properties of (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide?
(E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(1H-pyrrol-2-yl)-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7188416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).