methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate

C24H22N2O6 — CID 10296596

IUPACmethyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
SMILESCOC(=O)C1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1O
InChIInChI=1S/C24H22N2O6/c1-30-24(29)15-10-20(27)26-17(23(15)28)9-14-13-4-2-3-5-16(13)25-21(14)22(26)12-6-7-18-19(8-12)32-11-31-18/h2-8,15,17,22-23,25,28H,9-11H2,1H3/t15?,17-,22-,23?/m1/s1
InChIKeyFMZRCGLFZNRBBZ-SCMYPZHISA-N
MW434.45 g/mol
LogP2.29
Rot. Bonds2

About methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate

methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate (PubChem CID 10296596) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate.

Molecular Properties

Compound Namemethyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
PubChem CID10296596
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Namemethyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
SMILESCOC(=O)C1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1O
InChIInChI=1S/C24H22N2O6/c1-30-24(29)15-10-20(27)26-17(23(15)28)9-14-13-4-2-3-5-16(13)25-21(14)22(26)12-6-7-18-19(8-12)32-11-31-18/h2-8,15,17,22-23,25,28H,9-11H2,1H3/t15?,17-,22-,23?/m1/s1
InChIKeyFMZRCGLFZNRBBZ-SCMYPZHISA-N
XLogP2.29
TPSA101.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate with MolForge

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Related Compounds

methyl (1S,3S)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 155239878
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trichloroacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 175673437
methyl 1-(1,3-benzodioxol-5-yl)-2-(3-chloropropanoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 165429003
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
methyl (1R,3R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 91502675
methyl 1-(1,3-benzodioxol-5-yl)-2-[2-(dipropylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 132605506
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
CID 53475708
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
tert-butyl 4-[4-[(2R,8R)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]phenyl]piperazine-1-carboxylate
CID 53239486
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10113712

Frequently Asked Questions

What is the IUPAC name of methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate?
The IUPAC name of methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate (CID 10296596) is methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate.
What is the SMILES notation for methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate?
The canonical SMILES for methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate is COC(=O)C1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1O.
What is the InChIKey of methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate?
The InChIKey is FMZRCGLFZNRBBZ-SCMYPZHISA-N. The full InChI is InChI=1S/C24H22N2O6/c1-30-24(29)15-10-20(27)26-17(23(15)28)9-14-13-4-2-3-5-16(13)25-21(14)22(26)12-6-7-18-19(8-12)32-11-31-18/h2-8,15,17,22-23,25,28H,9-11H2,1H3/t15?,17-,22-,23?/m1/s1.
What are the key properties of methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate?
methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate is sourced from PubChem (CID 10296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).