(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one

C20H24N2O3 — CID 88848556

IUPAC(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one
SMILESCC[C@H]1CCCN2CC(C3C(=O)O[C@H]3O)c3c([nH]c4ccccc34)C12
InChIInChI=1S/C20H24N2O3/c1-2-11-6-5-9-22-10-13(16-19(23)25-20(16)24)15-12-7-3-4-8-14(12)21-17(15)18(11)22/h3-4,7-8,11,13,16,18-19,21,23H,2,5-6,9-10H2,1H3/t11-,13?,16?,18?,19+/m0/s1
InChIKeyMNSZUQRCASKXGC-SYTJQWGESA-N
MW340.42 g/mol
LogP2.92
Rot. Bonds2

About (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one

(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one (PubChem CID 88848556) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one.

Molecular Properties

Compound Name(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one
PubChem CID88848556
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one
SMILESCC[C@H]1CCCN2CC(C3C(=O)O[C@H]3O)c3c([nH]c4ccccc34)C12
InChIInChI=1S/C20H24N2O3/c1-2-11-6-5-9-22-10-13(16-19(23)25-20(16)24)15-12-7-3-4-8-14(12)21-17(15)18(11)22/h3-4,7-8,11,13,16,18-19,21,23H,2,5-6,9-10H2,1H3/t11-,13?,16?,18?,19+/m0/s1
InChIKeyMNSZUQRCASKXGC-SYTJQWGESA-N
XLogP2.92
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(7S,12bS)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-2-hydroxyiminopropanoate
CID 88716305
methyl 3-(7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)-2-hydroxyiminopropanoate
CID 88717058
7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
CID 70531608
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
(1R,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-ol
CID 12868332
(2R,6R,7R,12R)-4-ethyl-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraene-3,5-dione
CID 10064733
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585
(1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-15-ol
CID 139467809
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one?
The IUPAC name of (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one (CID 88848556) is (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one.
What is the SMILES notation for (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one?
The canonical SMILES for (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one is CC[C@H]1CCCN2CC(C3C(=O)O[C@H]3O)c3c([nH]c4ccccc34)C12.
What is the InChIKey of (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one?
The InChIKey is MNSZUQRCASKXGC-SYTJQWGESA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-11-6-5-9-22-10-13(16-19(23)25-20(16)24)15-12-7-3-4-8-14(12)21-17(15)18(11)22/h3-4,7-8,11,13,16,18-19,21,23H,2,5-6,9-10H2,1H3/t11-,13?,16?,18?,19+/m0/s1.
What are the key properties of (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one?
(4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one has a molecular weight of 340.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(1S)-1-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-7-yl]-4-hydroxyoxetan-2-one is sourced from PubChem (CID 88848556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).