5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167721235

IUPAC5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCCCC[C@@H]1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c22-15-4-2-1-3-5-16(15)23-11-12-6-7-13-14(10-12)21(29)25(20(13)28)17-8-9-18(26)24-19(17)27/h6-7,10,15-17,23H,1-5,8-9,11,22H2,(H,24,26,27)/t15-,16+,17?/m1/s1
InChIKeyNRJBCIYQYYRPJT-GARXDOFDSA-N
MW398.46 g/mol
LogP0.84
Rot. Bonds4

About 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167721235) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167721235
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCCCC[C@@H]1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H26N4O4/c22-15-4-2-1-3-5-16(15)23-11-12-6-7-13-14(10-12)21(29)25(20(13)28)17-8-9-18(26)24-19(17)27/h6-7,10,15-17,23H,1-5,8-9,11,22H2,(H,24,26,27)/t15-,16+,17?/m1/s1
InChIKeyNRJBCIYQYYRPJT-GARXDOFDSA-N
XLogP0.84
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.84
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

5-[[[2-(aminomethyl)cyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719651
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R,4R)-4-methylpyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167738444
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
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
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092
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)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
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-[[(2,2-dimethylpiperidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729966
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-[[(5-phenylazepan-4-yl)amino]methyl]isoindole-1,3-dione
CID 167741307

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167721235) is 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1CCCCC[C@@H]1NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NRJBCIYQYYRPJT-GARXDOFDSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-15-4-2-1-3-5-16(15)23-11-12-6-7-13-14(10-12)21(29)25(20(13)28)17-8-9-18(26)24-19(17)27/h6-7,10,15-17,23H,1-5,8-9,11,22H2,(H,24,26,27)/t15-,16+,17?/m1/s1.
What are the key properties of 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167721235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).