3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167727819

IUPAC3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC2CCC1C2
InChIInChI=1S/C22H28N4O3/c23-12-22(9-13-2-4-16(22)7-13)24-10-14-1-3-15-11-26(21(29)17(15)8-14)18-5-6-19(27)25-20(18)28/h1,3,8,13,16,18,24H,2,4-7,9-12,23H2,(H,25,27,28)
InChIKeyWKLFOGHVELNANC-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.05
Rot. Bonds5

About 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727819) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727819
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC2CCC1C2
InChIInChI=1S/C22H28N4O3/c23-12-22(9-13-2-4-16(22)7-13)24-10-14-1-3-15-11-26(21(29)17(15)8-14)18-5-6-19(27)25-20(18)28/h1,3,8,13,16,18,24H,2,4-7,9-12,23H2,(H,25,27,28)
InChIKeyWKLFOGHVELNANC-UHFFFAOYSA-N
XLogP1.05
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718493
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716228
3-[5-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714766
3-[5-[[[1-(aminomethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721180
3-[5-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728972
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-[[(4-amino-2-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723792

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727819) is 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC2CCC1C2.
What is the InChIKey of 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WKLFOGHVELNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-12-22(9-13-2-4-16(22)7-13)24-10-14-1-3-15-11-26(21(29)17(15)8-14)18-5-6-19(27)25-20(18)28/h1,3,8,13,16,18,24H,2,4-7,9-12,23H2,(H,25,27,28).
What are the key properties of 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).