3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H30N4O3 — CID 167717160

IUPAC3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNC1CCC(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H30N4O3/c1-23-16-7-5-14(6-8-16)11-24-12-15-3-2-4-17-18(15)13-26(22(17)29)19-9-10-20(27)25-21(19)28/h2-4,14,16,19,23-24H,5-13H2,1H3,(H,25,27,28)
InChIKeyDZLGQSMPCATWFN-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.32
Rot. Bonds6

About 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167717160) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167717160
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNC1CCC(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C22H30N4O3/c1-23-16-7-5-14(6-8-16)11-24-12-15-3-2-4-17-18(15)13-26(22(17)29)19-9-10-20(27)25-21(19)28/h2-4,14,16,19,23-24H,5-13H2,1H3,(H,25,27,28)
InChIKeyDZLGQSMPCATWFN-UHFFFAOYSA-N
XLogP1.32
TPSA90.54 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 ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419
3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732876
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[(2-azabicyclo[3.1.0]hexan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729902
3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730335
3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740199

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167717160) is 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNC1CCC(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DZLGQSMPCATWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-23-16-7-5-14(6-8-16)11-24-12-15-3-2-4-17-18(15)13-26(22(17)29)19-9-10-20(27)25-21(19)28/h2-4,14,16,19,23-24H,5-13H2,1H3,(H,25,27,28).
What are the key properties of 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167717160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).