2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione

C27H37N5O4 — CID 167719065

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCN(CCCCC5CCCNC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H37N5O4/c33-23-10-9-22(25(34)29-23)32-26(35)21-8-3-7-20(24(21)27(32)36)18-31-15-13-30(14-16-31)12-2-1-5-19-6-4-11-28-17-19/h3,7-8,19,22,28H,1-2,4-6,9-18H2,(H,29,33,34)
InChIKeySSRFRNCYMJNDDJ-UHFFFAOYSA-N
MW495.62 g/mol
LogP1.38
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 167719065) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID167719065
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCN(CCCCC5CCCNC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H37N5O4/c33-23-10-9-22(25(34)29-23)32-26(35)21-8-3-7-20(24(21)27(32)36)18-31-15-13-30(14-16-31)12-2-1-5-19-6-4-11-28-17-19/h3,7-8,19,22,28H,1-2,4-6,9-18H2,(H,29,33,34)
InChIKeySSRFRNCYMJNDDJ-UHFFFAOYSA-N
XLogP1.38
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
CID 134579763
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167738619
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167742421
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
CID 169150157
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167731617
4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729265
4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829105

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 167719065) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCN(CCCCC5CCCNC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is SSRFRNCYMJNDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c33-23-10-9-22(25(34)29-23)32-26(35)21-8-3-7-20(24(21)27(32)36)18-31-15-13-30(14-16-31)12-2-1-5-19-6-4-11-28-17-19/h3,7-8,19,22,28H,1-2,4-6,9-18H2,(H,29,33,34).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 495.62 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167719065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).