(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine

C22H25N3 — CID 90675248

IUPAC(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
SMILESc1ccc(CNC2CCN3CCc4c([nH]c5ccccc45)[C@@H]3C2)cc1
InChIInChI=1S/C22H25N3/c1-2-6-16(7-3-1)15-23-17-10-12-25-13-11-19-18-8-4-5-9-20(18)24-22(19)21(25)14-17/h1-9,17,21,23-24H,10-15H2/t17?,21-/m0/s1
InChIKeyKFJZWPDOOOXOSJ-LFABVHOISA-N
MW331.46 g/mol
LogP4.02
Rot. Bonds3

About (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine

(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine (PubChem CID 90675248) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine.

Molecular Properties

Compound Name(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
PubChem CID90675248
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
SMILESc1ccc(CNC2CCN3CCc4c([nH]c5ccccc45)[C@@H]3C2)cc1
InChIInChI=1S/C22H25N3/c1-2-6-16(7-3-1)15-23-17-10-12-25-13-11-19-18-8-4-5-9-20(18)24-22(19)21(25)14-17/h1-9,17,21,23-24H,10-15H2/t17?,21-/m0/s1
InChIKeyKFJZWPDOOOXOSJ-LFABVHOISA-N
XLogP4.02
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine with MolForge

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Related Compounds

N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
CID 54046403
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
CID 90675258
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
methyl (1S,15S,18S,19R,20S)-18-methyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 158617037
(1S,15R,18S,19S,20S)-19-(hydroxymethyl)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol
CID 11023861
N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
CID 21283650
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
CID 21223288
[(1S,15S,20S)-1,3,11,12,14,15,16,17,20,21-decahydroyohimban-19-yl]methanol
CID 11324299

Frequently Asked Questions

What is the IUPAC name of (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine?
The IUPAC name of (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine (CID 90675248) is (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine.
What is the SMILES notation for (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine?
The canonical SMILES for (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine is c1ccc(CNC2CCN3CCc4c([nH]c5ccccc45)[C@@H]3C2)cc1.
What is the InChIKey of (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine?
The InChIKey is KFJZWPDOOOXOSJ-LFABVHOISA-N. The full InChI is InChI=1S/C22H25N3/c1-2-6-16(7-3-1)15-23-17-10-12-25-13-11-19-18-8-4-5-9-20(18)24-22(19)21(25)14-17/h1-9,17,21,23-24H,10-15H2/t17?,21-/m0/s1.
What are the key properties of (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine?
(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine has a molecular weight of 331.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine is sourced from PubChem (CID 90675248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).