(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

C25H34N2O3 — CID 42462493

IUPAC(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C25H34N2O3/c1-4-14-25(15-5-2)16-6-17-27(25)24(29)21-9-12-23(28)26(19-21)18-13-20-7-10-22(30-3)11-8-20/h4-5,7-8,10-11,21H,1-2,6,9,12-19H2,3H3/t21-/m0/s1
InChIKeyDMYJBYHNAUCCQL-NRFANRHFSA-N
MW410.56 g/mol
LogP3.99
Rot. Bonds9

About (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one

(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one (PubChem CID 42462493) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
PubChem CID42462493
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
SMILESC=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1
InChIInChI=1S/C25H34N2O3/c1-4-14-25(15-5-2)16-6-17-27(25)24(29)21-9-12-23(28)26(19-21)18-13-20-7-10-22(30-3)11-8-20/h4-5,7-8,10-11,21H,1-2,6,9,12-19H2,3H3/t21-/m0/s1
InChIKeyDMYJBYHNAUCCQL-NRFANRHFSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 72899093
(3R)-N-(2-hydroxy-2-prop-2-enylpent-4-enyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 25385779
N-(2-hydroxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72920179
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
(3R)-1-[2-(4-methoxyphenyl)ethyl]-N-(oxan-4-yl)-6-oxopiperidine-3-carboxamide
CID 25280204
(3R)-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
CID 25384262
ethyl 2-[1-[[(3S)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]amino]cyclohexyl]acetate
CID 25367155
N-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72921861
(3R)-1-[2-(4-methoxyphenyl)ethyl]-N-(3-morpholin-4-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 25371985
(3S)-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 42393163
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one?
The IUPAC name of (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one (CID 42462493) is (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one.
What is the SMILES notation for (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one?
The canonical SMILES for (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one is C=CCC1(CC=C)CCCN1C(=O)[C@H]1CCC(=O)N(CCc2ccc(OC)cc2)C1.
What is the InChIKey of (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one?
The InChIKey is DMYJBYHNAUCCQL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-14-25(15-5-2)16-6-17-27(25)24(29)21-9-12-23(28)26(19-21)18-13-20-7-10-22(30-3)11-8-20/h4-5,7-8,10-11,21H,1-2,6,9,12-19H2,3H3/t21-/m0/s1.
What are the key properties of (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one?
(5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one has a molecular weight of 410.56 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2,2-bis(prop-2-enyl)pyrrolidine-1-carbonyl]-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one is sourced from PubChem (CID 42462493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).