5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O4 — CID 167727809

IUPAC5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCC[C@@H](CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H26N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h4-5,9,12,14,17,23H,1-3,6-8,10-11,22H2,(H,24,26,27)/t12-,14-,17?/m1/s1
InChIKeySMXZPWKFMSQLCD-VDCCYECJSA-N
MW398.46 g/mol
LogP0.69
Rot. Bonds5

About 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167727809) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167727809
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1CCC[C@@H](CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H26N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h4-5,9,12,14,17,23H,1-3,6-8,10-11,22H2,(H,24,26,27)/t12-,14-,17?/m1/s1
InChIKeySMXZPWKFMSQLCD-VDCCYECJSA-N
XLogP0.69
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.69
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-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
2-(2,6-dioxopiperidin-3-yl)-5-[[[3-(methylaminomethyl)cyclohexyl]amino]methyl]isoindole-1,3-dione
CID 167737448
5-[(7-azaspiro[3.5]nonan-2-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722203
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[[2-(aminomethyl)-3-hydroxypropyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731493
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
5-[[(3-amino-2-hydroxy-2-methylpropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729863
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721235
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
5-[[(4,4-difluoropyrrolidin-2-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731728

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167727809) is 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1CCC[C@@H](CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SMXZPWKFMSQLCD-VDCCYECJSA-N. The full InChI is InChI=1S/C21H26N4O4/c22-14-3-1-2-12(8-14)10-23-11-13-4-5-15-16(9-13)21(29)25(20(15)28)17-6-7-18(26)24-19(17)27/h4-5,9,12,14,17,23H,1-3,6-8,10-11,22H2,(H,24,26,27)/t12-,14-,17?/m1/s1.
What are the key properties of 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167727809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).