(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol

C25H31N3O — CID 46902346

IUPAC(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccc(-c5cccc(C)c5)cc4c3CCN2C[C@H]1[C@H](C)O
InChIInChI=1S/C25H31N3O/c1-15-5-4-6-17(11-15)18-7-8-22-20(12-18)19-9-10-28-14-21(16(2)29)23(26-3)13-24(28)25(19)27-22/h4-8,11-12,16,21,23-24,26-27,29H,9-10,13-14H2,1-3H3/t16-,21-,23-,24-/m0/s1
InChIKeyMVXUIZXASRSUPU-DFQATESRSA-N
MW389.54 g/mol
LogP4.03
Rot. Bonds3

About (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol

(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol (PubChem CID 46902346) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol
PubChem CID46902346
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol
SMILESCN[C@H]1C[C@H]2c3[nH]c4ccc(-c5cccc(C)c5)cc4c3CCN2C[C@H]1[C@H](C)O
InChIInChI=1S/C25H31N3O/c1-15-5-4-6-17(11-15)18-7-8-22-20(12-18)19-9-10-28-14-21(16(2)29)23(26-3)13-24(28)25(19)27-22/h4-8,11-12,16,21,23-24,26-27,29H,9-10,13-14H2,1-3H3/t16-,21-,23-,24-/m0/s1
InChIKeyMVXUIZXASRSUPU-DFQATESRSA-N
XLogP4.03
TPSA51.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol?
The IUPAC name of (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol (CID 46902346) is (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol.
What is the SMILES notation for (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol?
The canonical SMILES for (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol is CN[C@H]1C[C@H]2c3[nH]c4ccc(-c5cccc(C)c5)cc4c3CCN2C[C@H]1[C@H](C)O.
What is the InChIKey of (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol?
The InChIKey is MVXUIZXASRSUPU-DFQATESRSA-N. The full InChI is InChI=1S/C25H31N3O/c1-15-5-4-6-17(11-15)18-7-8-22-20(12-18)19-9-10-28-14-21(16(2)29)23(26-3)13-24(28)25(19)27-22/h4-8,11-12,16,21,23-24,26-27,29H,9-10,13-14H2,1-3H3/t16-,21-,23-,24-/m0/s1.
What are the key properties of (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol?
(1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol has a molecular weight of 389.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S,3R,12bS)-2-(methylamino)-9-(3-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-3-yl]ethanol is sourced from PubChem (CID 46902346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).