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

C22H26N4O4 — CID 167729615

IUPAC5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNC(C5CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-6-5-18(20(28)25-19)26-21(29)15-4-1-12(9-16(15)22(26)30)11-24-14-7-8-23-17(10-14)13-2-3-13/h1,4,9,13-14,17-18,23-24H,2-3,5-8,10-11H2,(H,25,27,28)
InChIKeyOIZYGTIHXUNTCW-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.71
Rot. Bonds5

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

5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167729615) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167729615
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNC4CCNC(C5CC5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C22H26N4O4/c27-19-6-5-18(20(28)25-19)26-21(29)15-4-1-12(9-16(15)22(26)30)11-24-14-7-8-23-17(10-14)13-2-3-13/h1,4,9,13-14,17-18,23-24H,2-3,5-8,10-11H2,(H,25,27,28)
InChIKeyOIZYGTIHXUNTCW-UHFFFAOYSA-N
XLogP0.71
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.71
H-Bond Donors ≤ 53
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)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
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-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
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
2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
CID 167737448
5-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
5-[(6-azaspiro[2.5]octan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737408
5-[[(3,3-difluoropiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726222
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
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-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734423

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167729615) is 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNC4CCNC(C5CC5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OIZYGTIHXUNTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c27-19-6-5-18(20(28)25-19)26-21(29)15-4-1-12(9-16(15)22(26)30)11-24-14-7-8-23-17(10-14)13-2-3-13/h1,4,9,13-14,17-18,23-24H,2-3,5-8,10-11H2,(H,25,27,28).
What are the key properties of 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167729615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).