3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O3 — CID 167721577

IUPAC3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4CNC5CCCCC45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O3/c28-21-8-7-20(22(29)26-21)27-13-15-9-14(5-6-18(15)23(27)30)10-24-11-16-12-25-19-4-2-1-3-17(16)19/h5-6,9,16-17,19-20,24-25H,1-4,7-8,10-13H2,(H,26,28,29)
InChIKeyGAVDITZDLGMSGM-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.32
Rot. Bonds5

About 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721577) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721577
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNCC4CNC5CCCCC45)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H30N4O3/c28-21-8-7-20(22(29)26-21)27-13-15-9-14(5-6-18(15)23(27)30)10-24-11-16-12-25-19-4-2-1-3-17(16)19/h5-6,9,16-17,19-20,24-25H,1-4,7-8,10-13H2,(H,26,28,29)
InChIKeyGAVDITZDLGMSGM-UHFFFAOYSA-N
XLogP1.32
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[(2,2-dimethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724769
3-[6-[(5-azaspiro[3.4]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723022
3-[5-[(6-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730761
3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724149
3-[6-[[[(2S)-4,4-difluoropyrrolidin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719849
3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[(morpholin-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741976
3-[6-[(8-azaspiro[4.5]decan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714468
3-[6-[[[(2S)-morpholin-2-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715800
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721577) is 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNCC4CNC5CCCCC45)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GAVDITZDLGMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c28-21-8-7-20(22(29)26-21)27-13-15-9-14(5-6-18(15)23(27)30)10-24-11-16-12-25-19-4-2-1-3-17(16)19/h5-6,9,16-17,19-20,24-25H,1-4,7-8,10-13H2,(H,26,28,29).
What are the key properties of 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).