5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N4O4 — CID 167714710

IUPAC5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1C[C@@H]2CC[C@@]1(NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C21H24N4O4/c22-16-8-11-5-6-21(16,9-11)23-10-12-1-2-13-14(7-12)20(29)25(19(13)28)15-3-4-17(26)24-18(15)27/h1-2,7,11,15-16,23H,3-6,8-10,22H2,(H,24,26,27)/t11-,15?,16+,21+/m0/s1
InChIKeyNTAATROEYUZZNL-LHDJIZLESA-N
MW396.45 g/mol
LogP0.45
Rot. Bonds4

About 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167714710) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167714710
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1C[C@@H]2CC[C@@]1(NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C21H24N4O4/c22-16-8-11-5-6-21(16,9-11)23-10-12-1-2-13-14(7-12)20(29)25(19(13)28)15-3-4-17(26)24-18(15)27/h1-2,7,11,15-16,23H,3-6,8-10,22H2,(H,24,26,27)/t11-,15?,16+,21+/m0/s1
InChIKeyNTAATROEYUZZNL-LHDJIZLESA-N
XLogP0.45
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716953
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726409
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720755
5-[(2-azabicyclo[2.2.1]heptan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727893
5-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738495
5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727809
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721235

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167714710) is 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1C[C@@H]2CC[C@@]1(NCc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NTAATROEYUZZNL-LHDJIZLESA-N. The full InChI is InChI=1S/C21H24N4O4/c22-16-8-11-5-6-21(16,9-11)23-10-12-1-2-13-14(7-12)20(29)25(19(13)28)15-3-4-17(26)24-18(15)27/h1-2,7,11,15-16,23H,3-6,8-10,22H2,(H,24,26,27)/t11-,15?,16+,21+/m0/s1.
What are the key properties of 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167714710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).