N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide

C23H25N3O — CID 90675258

IUPACN-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1
InChIInChI=1S/C23H25N3O/c1-15-6-2-3-7-17(15)23(27)24-16-10-12-26-13-11-19-18-8-4-5-9-20(18)25-22(19)21(26)14-16/h2-9,16,21,25H,10-14H2,1H3,(H,24,27)/t16-,21+/m1/s1
InChIKeyZCEKFXTXDVQYHJ-IERDGZPVSA-N
MW359.47 g/mol
LogP3.97
Rot. Bonds2

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

N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide (PubChem CID 90675258) has the molecular formula C23H25N3O and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
PubChem CID90675258
Molecular FormulaC23H25N3O
Molecular Weight359.47 g/mol
Exact Mass359.20
IUPAC NameN-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)N[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1
InChIInChI=1S/C23H25N3O/c1-15-6-2-3-7-17(15)23(27)24-16-10-12-26-13-11-19-18-8-4-5-9-20(18)25-22(19)21(26)14-16/h2-9,16,21,25H,10-14H2,1H3,(H,24,27)/t16-,21+/m1/s1
InChIKeyZCEKFXTXDVQYHJ-IERDGZPVSA-N
XLogP3.97
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 90675248
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
N-(1-cyclopropylpiperidin-4-yl)-2-methylbenzamide
CID 39974888
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
CID 21283650
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
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
(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
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600

Frequently Asked Questions

What is the IUPAC name of N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide?
The IUPAC name of N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide (CID 90675258) is N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1.
What is the InChIKey of N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide?
The InChIKey is ZCEKFXTXDVQYHJ-IERDGZPVSA-N. The full InChI is InChI=1S/C23H25N3O/c1-15-6-2-3-7-17(15)23(27)24-16-10-12-26-13-11-19-18-8-4-5-9-20(18)25-22(19)21(26)14-16/h2-9,16,21,25H,10-14H2,1H3,(H,24,27)/t16-,21+/m1/s1.
What are the key properties of N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide?
N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide has a molecular weight of 359.47 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide is sourced from PubChem (CID 90675258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).