2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione

C23H28N2O3 — CID 3589270

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1
InChIInChI=1S/C23H28N2O3/c1-16-6-5-12-24(15-16)21(26)18-9-10-19-20(14-18)23(28)25(22(19)27)13-11-17-7-3-2-4-8-17/h7,9-10,14,16H,2-6,8,11-13,15H2,1H3
InChIKeyUFKBKIRJJGPFCE-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.05
Rot. Bonds4

About 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione

2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione (PubChem CID 3589270) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione
PubChem CID3589270
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione
SMILESCC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1
InChIInChI=1S/C23H28N2O3/c1-16-6-5-12-24(15-16)21(26)18-9-10-19-20(14-18)23(28)25(22(19)27)13-11-17-7-3-2-4-8-17/h7,9-10,14,16H,2-6,8,11-13,15H2,1H3
InChIKeyUFKBKIRJJGPFCE-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108993857
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
3-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109014873
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
5-(4-hydroxypiperidine-1-carbonyl)-2-(2-phenylethyl)isoindole-1,3-dione
CID 78802542
1-ethyl-5-(3-methylpiperidine-1-carbonyl)-3H-indol-2-one
CID 53014651
[4-(chloromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 43156245
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione (CID 3589270) is 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione is CC1CCCN(C(=O)c2ccc3c(c2)C(=O)N(CCC2=CCCCC2)C3=O)C1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is UFKBKIRJJGPFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-6-5-12-24(15-16)21(26)18-9-10-19-20(14-18)23(28)25(22(19)27)13-11-17-7-3-2-4-8-17/h7,9-10,14,16H,2-6,8,11-13,15H2,1H3.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione?
2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 380.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-5-(3-methylpiperidine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 3589270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).