methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate

C25H27N3O4S — CID 10096049

IUPACmethyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC(Sc3cccc[n+]3[O-])N2C[C@@H]1C(C)=O
InChIInChI=1S/C25H27N3O4S/c1-15(29)19-14-27-21(11-16(19)12-24(30)32-2)25-18(17-7-3-4-8-20(17)26-25)13-23(27)33-22-9-5-6-10-28(22)31/h3-10,16,19,21,23,26H,11-14H2,1-2H3/t16-,19-,21+,23?/m1/s1
InChIKeyLRLDVJLQKUKKMR-NLXPQBENSA-N
MW465.58 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate

methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate (PubChem CID 10096049) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
PubChem CID10096049
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Namemethyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC(Sc3cccc[n+]3[O-])N2C[C@@H]1C(C)=O
InChIInChI=1S/C25H27N3O4S/c1-15(29)19-14-27-21(11-16(19)12-24(30)32-2)25-18(17-7-3-4-8-20(17)26-25)13-23(27)33-22-9-5-6-10-28(22)31/h3-10,16,19,21,23,26H,11-14H2,1-2H3/t16-,19-,21+,23?/m1/s1
InChIKeyLRLDVJLQKUKKMR-NLXPQBENSA-N
XLogP3.61
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,3R,6S,12bS)-6-cyano-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate
CID 102278641
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
methyl 2-[(1S,15R,16R,19R,20R)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-19-yl]acetate
CID 162916977
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052
tert-butyl 3-[1-(2-methoxy-2-oxoethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoate
CID 14683692
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436
methyl 2-(2,3,4,9-tetrahydro-1H-carbazol-1-ylamino)acetate
CID 65333695
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (1S,3R)-1-(1,3-dimethylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 908480
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 5374213
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate (CID 10096049) is methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate is COC(=O)C[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC(Sc3cccc[n+]3[O-])N2C[C@@H]1C(C)=O.
What is the InChIKey of methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
The InChIKey is LRLDVJLQKUKKMR-NLXPQBENSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-15(29)19-14-27-21(11-16(19)12-24(30)32-2)25-18(17-7-3-4-8-20(17)26-25)13-23(27)33-22-9-5-6-10-28(22)31/h3-10,16,19,21,23,26H,11-14H2,1-2H3/t16-,19-,21+,23?/m1/s1.
What are the key properties of methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate?
methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate has a molecular weight of 465.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,12bS)-3-acetyl-6-(1-oxidopyridin-1-ium-2-yl)sulfanyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]acetate is sourced from PubChem (CID 10096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).