3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N4O3 — CID 167728672

IUPAC3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@H](NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCC1
InChIInChI=1S/C22H30N4O3/c23-11-18(15-4-2-1-3-5-15)24-12-14-6-7-16-13-26(22(29)17(16)10-14)19-8-9-20(27)25-21(19)28/h6-7,10,15,18-19,24H,1-5,8-9,11-13,23H2,(H,25,27,28)/t18-,19?/m0/s1
InChIKeyHQHAOCBSTPXKDN-OYKVQYDMSA-N
MW398.51 g/mol
LogP1.44
Rot. Bonds6

About 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728672) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728672
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@H](NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCC1
InChIInChI=1S/C22H30N4O3/c23-11-18(15-4-2-1-3-5-15)24-12-14-6-7-16-13-26(22(29)17(16)10-14)19-8-9-20(27)25-21(19)28/h6-7,10,15,18-19,24H,1-5,8-9,11-13,23H2,(H,25,27,28)/t18-,19?/m0/s1
InChIKeyHQHAOCBSTPXKDN-OYKVQYDMSA-N
XLogP1.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742052
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-[[[3-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715069
3-[5-[[(1-amino-2,3-dimethylbutan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732884
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728672) is 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@H](NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCCCC1.
What is the InChIKey of 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HQHAOCBSTPXKDN-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H30N4O3/c23-11-18(15-4-2-1-3-5-15)24-12-14-6-7-16-13-26(22(29)17(16)10-14)19-8-9-20(27)25-21(19)28/h6-7,10,15,18-19,24H,1-5,8-9,11-13,23H2,(H,25,27,28)/t18-,19?/m0/s1.
What are the key properties of 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).