2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione

C26H28N4O4 — CID 167741307

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNCCC4c4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-23-9-8-22(24(32)29-23)30-25(33)19-7-6-16(14-20(19)26(30)34)15-28-21-11-13-27-12-10-18(21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27-28H,8-13,15H2,(H,29,31,32)
InChIKeyAWKZILQOMJQDCO-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.71
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione (PubChem CID 167741307) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
PubChem CID167741307
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNCCC4c4ccccc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-23-9-8-22(24(32)29-23)30-25(33)19-7-6-16(14-20(19)26(30)34)15-28-21-11-13-27-12-10-18(21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27-28H,8-13,15H2,(H,29,31,32)
InChIKeyAWKZILQOMJQDCO-UHFFFAOYSA-N
XLogP1.71
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[[[(4R,5R)-5-phenylazepan-4-yl]amino]methyl]isoindole-1,3-dione
CID 167730215
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-phenylpiperidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167738310
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[(2-azabicyclo[4.2.0]octan-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716806
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167738444
5-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728719
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726222
5-[[[(1R,5S,6R)-2-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731583

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione (CID 167741307) is 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CCNCCC4c4ccccc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione?
The InChIKey is AWKZILQOMJQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-23-9-8-22(24(32)29-23)30-25(33)19-7-6-16(14-20(19)26(30)34)15-28-21-11-13-27-12-10-18(21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27-28H,8-13,15H2,(H,29,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione has a molecular weight of 460.53 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167741307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).