2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione

C27H37N5O4 — CID 169150157

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCCN4CCN(C5CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H37N5O4/c33-23-9-8-22(25(34)29-23)32-26(35)21-7-4-6-19(24(21)27(32)36)5-2-1-3-14-30-15-17-31(18-16-30)20-10-12-28-13-11-20/h4,6-7,20,22,28H,1-3,5,8-18H2,(H,29,33,34)
InChIKeyIIFALGGXBFHHDW-UHFFFAOYSA-N
MW495.62 g/mol
LogP1.17
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione (PubChem CID 169150157) 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-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
PubChem CID169150157
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CCCCCN4CCN(C5CCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C27H37N5O4/c33-23-9-8-22(25(34)29-23)32-26(35)21-7-4-6-19(24(21)27(32)36)5-2-1-3-14-30-15-17-31(18-16-30)20-10-12-28-13-11-20/h4,6-7,20,22,28H,1-3,5,8-18H2,(H,29,33,34)
InChIKeyIIFALGGXBFHHDW-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
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-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
CID 155673288
2-(2,6-dioxopiperidin-3-yl)-4-(4-pyrrolidin-3-ylbutyl)isoindole-1,3-dione
CID 134579763
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065
4-[[4-(3-bromopropyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870834
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
4-[5-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138694659
2-(2,6-dioxopiperidin-3-yl)-4-[11-(methylamino)undecyl]isoindole-1,3-dione
CID 167194550
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-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
4-[2-[4-[(4-butylpiperazin-1-yl)methyl]phenyl]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159758570

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione (CID 169150157) is 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CCCCCN4CCN(C5CCNCC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione?
The InChIKey is IIFALGGXBFHHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c33-23-9-8-22(25(34)29-23)32-26(35)21-7-4-6-19(24(21)27(32)36)5-2-1-3-14-30-15-17-31(18-16-30)20-10-12-28-13-11-20/h4,6-7,20,22,28H,1-3,5,8-18H2,(H,29,33,34).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione has a molecular weight of 495.62 g/mol, XLogP of 1.17, 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-[5-(4-piperidin-4-ylpiperazin-1-yl)pentyl]isoindole-1,3-dione is sourced from PubChem (CID 169150157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).