4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H28N4O4 — CID 167741064

IUPAC4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCCC1
InChIInChI=1S/C22H28N4O4/c23-11-16(13-5-2-1-3-6-13)24-12-14-7-4-8-15-19(14)22(30)26(21(15)29)17-9-10-18(27)25-20(17)28/h4,7-8,13,16-17,24H,1-3,5-6,9-12,23H2,(H,25,27,28)/t16-,17?/m0/s1
InChIKeyIZTYCPACSHVADE-BHWOMJMDSA-N
MW412.49 g/mol
LogP1.09
Rot. Bonds6

About 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167741064) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167741064
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC[C@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCCC1
InChIInChI=1S/C22H28N4O4/c23-11-16(13-5-2-1-3-6-13)24-12-14-7-4-8-15-19(14)22(30)26(21(15)29)17-9-10-18(27)25-20(17)28/h4,7-8,13,16-17,24H,1-3,5-6,9-12,23H2,(H,25,27,28)/t16-,17?/m0/s1
InChIKeyIZTYCPACSHVADE-BHWOMJMDSA-N
XLogP1.09
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
4-[(1-aminohexan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723768
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[(2R)-pyrrolidin-2-yl]ethylamino]methyl]isoindole-1,3-dione
CID 167734548
4-[[[3-(aminomethyl)-3-fluorocyclobutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731967
4-[[[(1R,3R)-3-aminocyclohexyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733853
4-[[(2-aminospiro[2.3]hexan-5-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715111
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742268
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(methylamino)-3-phenylpropan-2-yl]amino]methyl]isoindole-1,3-dione
CID 167723133

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167741064) is 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC[C@H](NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CCCCC1.
What is the InChIKey of 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is IZTYCPACSHVADE-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H28N4O4/c23-11-16(13-5-2-1-3-6-13)24-12-14-7-4-8-15-19(14)22(30)26(21(15)29)17-9-10-18(27)25-20(17)28/h4,7-8,13,16-17,24H,1-3,5-6,9-12,23H2,(H,25,27,28)/t16-,17?/m0/s1.
What are the key properties of 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-2-amino-1-cyclohexylethyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167741064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).