3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile

C20H29N3O2 — CID 110883890

IUPAC3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)C(=O)N2CCC(O)CC2)c(C)n1CCC(C)C
InChIInChI=1S/C20H29N3O2/c1-14(2)5-10-23-15(3)11-17(16(23)4)12-18(13-21)20(25)22-8-6-19(24)7-9-22/h11-12,14,19,24H,5-10H2,1-4H3
InChIKeyOOOPAPFNTGOPTK-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.04
Rot. Bonds5

About 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile

3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 110883890) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID110883890
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)C(=O)N2CCC(O)CC2)c(C)n1CCC(C)C
InChIInChI=1S/C20H29N3O2/c1-14(2)5-10-23-15(3)11-17(16(23)4)12-18(13-21)20(25)22-8-6-19(24)7-9-22/h11-12,14,19,24H,5-10H2,1-4H3
InChIKeyOOOPAPFNTGOPTK-UHFFFAOYSA-N
XLogP3.04
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(3-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 132971028
2-cyano-N-(1-cyclopropylethyl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 102603928
(Z)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 78838079
N-(2-acetamidoethyl)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enamide
CID 78772632
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 11918466
1-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]-N-phenylpiperidine-3-carboxamide
CID 46658002
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
ethyl 4-[[2-[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 27968344
2-(4-ethoxyphenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898179

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile (CID 110883890) is 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile is Cc1cc(C=C(C#N)C(=O)N2CCC(O)CC2)c(C)n1CCC(C)C.
What is the InChIKey of 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is OOOPAPFNTGOPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14(2)5-10-23-15(3)11-17(16(23)4)12-18(13-21)20(25)22-8-6-19(24)7-9-22/h11-12,14,19,24H,5-10H2,1-4H3.
What are the key properties of 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile?
3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 343.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-(4-hydroxypiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 110883890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).