2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial

C23H28N4O5 — CID 169257977

IUPAC2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial
SMILESO=CCCC(C=O)N1C(=O)c2cccc(N3CCC(C(=O)N4CCNCC4)CC3)c2C1=O
InChIInChI=1S/C23H28N4O5/c28-14-2-3-17(15-29)27-22(31)18-4-1-5-19(20(18)23(27)32)25-10-6-16(7-11-25)21(30)26-12-8-24-9-13-26/h1,4-5,14-17,24H,2-3,6-13H2
InChIKeyONILHINLWICWDQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.48
Rot. Bonds7

About 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial

2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial (PubChem CID 169257977) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial
PubChem CID169257977
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial
SMILESO=CCCC(C=O)N1C(=O)c2cccc(N3CCC(C(=O)N4CCNCC4)CC3)c2C1=O
InChIInChI=1S/C23H28N4O5/c28-14-2-3-17(15-29)27-22(31)18-4-1-5-19(20(18)23(27)32)25-10-6-16(7-11-25)21(30)26-12-8-24-9-13-26/h1,4-5,14-17,24H,2-3,6-13H2
InChIKeyONILHINLWICWDQ-UHFFFAOYSA-N
XLogP0.48
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-(1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 45169785
2-cyclooctyl-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42172001
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
4-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-[(1S)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 98296819
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperazine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167719281
4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
CID 45221135
2-[2-(3-methoxyphenyl)ethyl]-4-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118755186
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 45210438
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
ethyl 1-[1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 42166229
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-4-ylmethanone;dihydrochloride
CID 119827691

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial?
The IUPAC name of 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial (CID 169257977) is 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial is O=CCCC(C=O)N1C(=O)c2cccc(N3CCC(C(=O)N4CCNCC4)CC3)c2C1=O.
What is the InChIKey of 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial?
The InChIKey is ONILHINLWICWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-14-2-3-17(15-29)27-22(31)18-4-1-5-19(20(18)23(27)32)25-10-6-16(7-11-25)21(30)26-12-8-24-9-13-26/h1,4-5,14-17,24H,2-3,6-13H2.
What are the key properties of 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial?
2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial has a molecular weight of 440.50 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]isoindol-2-yl]pentanedial is sourced from PubChem (CID 169257977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).