3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H30N4O3 — CID 167739885

IUPAC3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]12CCC[C@@H]1NCCN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C23H30N4O3/c1-23-9-3-6-18(23)24-10-11-26(14-23)12-15-4-2-5-16-13-27(22(30)20(15)16)17-7-8-19(28)25-21(17)29/h2,4-5,17-18,24H,3,6-14H2,1H3,(H,25,28,29)/t17?,18-,23+/m0/s1
InChIKeyTZJAXSIOMVTAPM-KICWZURGSA-N
MW410.52 g/mol
LogP1.41
Rot. Bonds3

About 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739885) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739885
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@]12CCC[C@@H]1NCCN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2
InChIInChI=1S/C23H30N4O3/c1-23-9-3-6-18(23)24-10-11-26(14-23)12-15-4-2-5-16-13-27(22(30)20(15)16)17-7-8-19(28)25-21(17)29/h2,4-5,17-18,24H,3,6-14H2,1H3,(H,25,28,29)/t17?,18-,23+/m0/s1
InChIKeyTZJAXSIOMVTAPM-KICWZURGSA-N
XLogP1.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[[3-(hydroxymethyl)-3-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724508
3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721666
3-[4-(2,7-diazaspiro[4.6]undecan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724178
3-[4-(2,7-diazaspiro[4.5]decan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727143
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[(4-piperidin-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724005
3-[4-[[(2S,3R)-2,3-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734754
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-(3,8-diazabicyclo[4.2.0]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734119
3-[4-[[4-(methylamino)azepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721242
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739885) is 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@]12CCC[C@@H]1NCCN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3)C2.
What is the InChIKey of 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TZJAXSIOMVTAPM-KICWZURGSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23-9-3-6-18(23)24-10-11-26(14-23)12-15-4-2-5-16-13-27(22(30)20(15)16)17-7-8-19(28)25-21(17)29/h2,4-5,17-18,24H,3,6-14H2,1H3,(H,25,28,29)/t17?,18-,23+/m0/s1.
What are the key properties of 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 410.52 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5aR,8aS)-5a-methyl-1,2,3,5,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepin-4-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).