(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile

C22H31N3O3 — CID 134058147

IUPAC(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCCCC2C2OCCO2)c(C)n1CC(C)C
InChIInChI=1S/C22H31N3O3/c1-15(2)14-25-16(3)11-18(17(25)4)12-19(13-23)21(26)24-8-6-5-7-20(24)22-27-9-10-28-22/h11-12,15,20,22H,5-10,14H2,1-4H3/b19-12+
InChIKeyZYLCKGCREXJXOD-XDHOZWIPSA-N
MW385.51 g/mol
LogP3.42
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile

(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile (PubChem CID 134058147) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
PubChem CID134058147
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)N2CCCCC2C2OCCO2)c(C)n1CC(C)C
InChIInChI=1S/C22H31N3O3/c1-15(2)14-25-16(3)11-18(17(25)4)12-19(13-23)21(26)24-8-6-5-7-20(24)22-27-9-10-28-22/h11-12,15,20,22H,5-10,14H2,1-4H3/b19-12+
InChIKeyZYLCKGCREXJXOD-XDHOZWIPSA-N
XLogP3.42
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.42
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

(2,2-dichlorocyclopropyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16556649
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111470987
(Z)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)prop-2-enenitrile
CID 86840309
2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N,N-diethylprop-2-enamide
CID 76857999
(4-methylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915303
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
CID 110883890
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915420
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]prop-2-enamide
CID 86904301
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile (CID 134058147) is (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)N2CCCCC2C2OCCO2)c(C)n1CC(C)C.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile?
The InChIKey is ZYLCKGCREXJXOD-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)14-25-16(3)11-18(17(25)4)12-19(13-23)21(26)24-8-6-5-7-20(24)22-27-9-10-28-22/h11-12,15,20,22H,5-10,14H2,1-4H3/b19-12+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile?
(E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 385.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-2-[2-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 134058147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).