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

C25H32N4O4 — CID 167741203

IUPAC4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCC(C5CCCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-21-7-6-20(23(31)27-21)29-24(32)19-5-1-3-18(22(19)25(29)33)15-28-13-9-17(10-14-28)16-4-2-11-26-12-8-16/h1,3,5,16-17,20,26H,2,4,6-15H2,(H,27,30,31)
InChIKeyIULKPCCCQHUNEI-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.69
Rot. Bonds4

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

4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167741203) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167741203
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCC(C5CCCNCC5)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C25H32N4O4/c30-21-7-6-20(23(31)27-21)29-24(32)19-5-1-3-18(22(19)25(29)33)15-28-13-9-17(10-14-28)16-4-2-11-26-12-8-16/h1,3,5,16-17,20,26H,2,4,6-15H2,(H,27,30,31)
InChIKeyIULKPCCCQHUNEI-UHFFFAOYSA-N
XLogP1.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-[[4-(piperazine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167719281
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167742421
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167731617
4-[(3-cyclopentylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735165
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(4-piperidin-3-ylbutyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 167719065
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723514

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167741203) is 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCC(C5CCCNCC5)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IULKPCCCQHUNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c30-21-7-6-20(23(31)27-21)29-24(32)19-5-1-3-18(22(19)25(29)33)15-28-13-9-17(10-14-28)16-4-2-11-26-12-8-16/h1,3,5,16-17,20,26H,2,4,6-15H2,(H,27,30,31).
What are the key properties of 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 452.56 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167741203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).