(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

C21H29N3O3 — CID 134582694

IUPAC(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C(/C=C1/CN([C@H]2CCC(=O)NC2=O)C(=O)/C1=C/C)C1CCC(NC)CC1
InChIInChI=1S/C21H29N3O3/c1-4-17-15(11-13(2)14-5-7-16(22-3)8-6-14)12-24(21(17)27)18-9-10-19(25)23-20(18)26/h4,11,14,16,18,22H,2,5-10,12H2,1,3H3,(H,23,25,26)/b15-11-,17-4+/t14?,16?,18-/m0/s1
InChIKeyLIQNZGFIHDUXQC-SSIGFVAYSA-N
MW371.48 g/mol
LogP1.84
Rot. Bonds4

About (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione

(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (PubChem CID 134582694) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
PubChem CID134582694
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
SMILESC=C(/C=C1/CN([C@H]2CCC(=O)NC2=O)C(=O)/C1=C/C)C1CCC(NC)CC1
InChIInChI=1S/C21H29N3O3/c1-4-17-15(11-13(2)14-5-7-16(22-3)8-6-14)12-24(21(17)27)18-9-10-19(25)23-20(18)26/h4,11,14,16,18,22H,2,5-10,12H2,1,3H3,(H,23,25,26)/b15-11-,17-4+/t14?,16?,18-/m0/s1
InChIKeyLIQNZGFIHDUXQC-SSIGFVAYSA-N
XLogP1.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoroacetamide
CID 170311892
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-6,7-dihydro-3H-isoindol-5-yl]methyl]-2,2-difluoro-2-(4-methylcyclohexyl)acetamide
CID 170314200
3-[(3Z)-3-[(E)-1-fluoro-3-piperidin-2-ylbut-2-enylidene]-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 174263140
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3a,4-dihydro-3H-isoindol-5-yl]methyl]-6-(trifluoromethyl)cyclohexa-1,2,5-triene-1-carboxamide
CID 176541740
(3S)-N-(2-cyclohexylethyl)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
CID 15985682
N-[1-[[(E)-6-[2-(1-cyclohexylethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 21032228
3-(5-Ethyl-1-oxo-3,5-dihydrocyclohepta[c]pyrrol-2-yl)piperidine-2,6-dione
CID 58623661
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1R)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650137
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650512
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58650597
(2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(1-cyclohexylethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234278
(2R)-N-[(2S)-1-[[(E,3S)-6-[(2S)-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234296

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione (CID 134582694) is (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is C=C(/C=C1/CN([C@H]2CCC(=O)NC2=O)C(=O)/C1=C/C)C1CCC(NC)CC1.
What is the InChIKey of (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
The InChIKey is LIQNZGFIHDUXQC-SSIGFVAYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-17-15(11-13(2)14-5-7-16(22-3)8-6-14)12-24(21(17)27)18-9-10-19(25)23-20(18)26/h4,11,14,16,18,22H,2,5-10,12H2,1,3H3,(H,23,25,26)/b15-11-,17-4+/t14?,16?,18-/m0/s1.
What are the key properties of (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione?
(3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione has a molecular weight of 371.48 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3E,4E)-3-ethylidene-4-[2-[4-(methylamino)cyclohexyl]prop-2-enylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).