N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide

C18H26N4O2S — CID 54046403

IUPACN-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1
InChIInChI=1S/C18H26N4O2S/c1-25(23,24)20-9-8-19-13-6-10-22-11-7-15-14-4-2-3-5-16(14)21-18(15)17(22)12-13/h2-5,13,17,19-21H,6-12H2,1H3/t13-,17+/m0/s1
InChIKeyLPWSHLTWRQPKLY-SUMWQHHRSA-N
MW362.50 g/mol
LogP1.37
Rot. Bonds5

About N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide

N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 54046403) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID54046403
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC NameN-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCN[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1
InChIInChI=1S/C18H26N4O2S/c1-25(23,24)20-9-8-19-13-6-10-22-11-7-15-14-4-2-3-5-16(14)21-18(15)17(22)12-13/h2-5,13,17,19-21H,6-12H2,1H3/t13-,17+/m0/s1
InChIKeyLPWSHLTWRQPKLY-SUMWQHHRSA-N
XLogP1.37
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12bS)-N-benzyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 90675248
N-[2-[[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]amino]ethyl]methanesulfonamide
CID 70412322
N-[(2R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2-methylbenzamide
CID 90675258
N-[2-[1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl(ethylsulfonyl)amino]ethyl]ethanesulfonamide
CID 21283650
(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-amine
CID 129405284
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
1-(1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl)ethanol
CID 68817015
(2R,3Z,12bS)-2-[3-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]cyclopentyl]-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 101208726
(1S)-1-[(1S,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propan-1-ol
CID 24840664
2-[(2S,3Z,12bR)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]acetaldehyde
CID 102317931
(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide (CID 54046403) is N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCN[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@H]2C1.
What is the InChIKey of N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is LPWSHLTWRQPKLY-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-25(23,24)20-9-8-19-13-6-10-22-11-7-15-14-4-2-3-5-16(14)21-18(15)17(22)12-13/h2-5,13,17,19-21H,6-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 362.50 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,12bR)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 54046403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).