(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione

C20H23N3O2 — CID 11724637

IUPAC(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H]([C@@H]2CCC[C@@H]3c4[nH]c5ccccc5c4CCN32)C(=O)N1
InChIInChI=1S/C20H23N3O2/c24-18-9-8-14(20(25)22-18)16-6-3-7-17-19-13(10-11-23(16)17)12-4-1-2-5-15(12)21-19/h1-2,4-5,14,16-17,21H,3,6-11H2,(H,22,24,25)/t14-,16+,17-/m1/s1
InChIKeyLQLRYFMMWIIMHO-HYVNUMGLSA-N
MW337.42 g/mol
LogP2.67
Rot. Bonds1

About (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione

(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione (PubChem CID 11724637) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
PubChem CID11724637
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione
SMILESO=C1CC[C@H]([C@@H]2CCC[C@@H]3c4[nH]c5ccccc5c4CCN32)C(=O)N1
InChIInChI=1S/C20H23N3O2/c24-18-9-8-14(20(25)22-18)16-6-3-7-17-19-13(10-11-23(16)17)12-4-1-2-5-15(12)21-19/h1-2,4-5,14,16-17,21H,3,6-11H2,(H,22,24,25)/t14-,16+,17-/m1/s1
InChIKeyLQLRYFMMWIIMHO-HYVNUMGLSA-N
XLogP2.67
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]-6-hydroxypiperidin-2-one
CID 10065807
19-methoxy-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaen-16-one
CID 146319507
(2R,5S)-5-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one
CID 1403540
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
ethyl (1S,14S,19S)-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-17-carboxylate
CID 56953704
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
(1S,14S,16S,18S)-16-methyl-18-phenyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-2(10),4,6,8-tetraene
CID 139095869
10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione
CID 22500646
(3R,4S,12bS)-4-methyl-3-prop-2-enyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine;ethanol
CID 139095870
1-cyclobutyl-2,3,4,9-tetrahydro-1H-carbazole
CID 91153684
(3S,12bS)-3-ethyl-3-hydroxy-1,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 10755492
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
CID 92754297

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione (CID 11724637) is (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione is O=C1CC[C@H]([C@@H]2CCC[C@@H]3c4[nH]c5ccccc5c4CCN32)C(=O)N1.
What is the InChIKey of (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione?
The InChIKey is LQLRYFMMWIIMHO-HYVNUMGLSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-18-9-8-14(20(25)22-18)16-6-3-7-17-19-13(10-11-23(16)17)12-4-1-2-5-15(12)21-19/h1-2,4-5,14,16-17,21H,3,6-11H2,(H,22,24,25)/t14-,16+,17-/m1/s1.
What are the key properties of (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione?
(3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione has a molecular weight of 337.42 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 11724637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).