[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite

C28H33IN2O5 — CID 146389181

IUPAC[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite
SMILESCO/C=C(/C(=O)COC)[C@@H]1CCN2CCC3c4c(cc(-c5ccccc5)cc4OC)N[C@]3(OI)[C@@H]2C1
InChIInChI=1S/C28H33IN2O5/c1-33-16-21(24(32)17-34-2)19-9-11-31-12-10-22-27-23(30-28(22,36-29)26(31)15-19)13-20(14-25(27)35-3)18-7-5-4-6-8-18/h4-8,13-14,16,19,22,26,30H,9-12,15,17H2,1-3H3/b21-16+/t19-,22?,26+,28-/m1/s1
InChIKeyDRUAPCUZVJGRSD-DNSOXWIBSA-N
MW604.49 g/mol
LogP5.16
Rot. Bonds8

About [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite

[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite (PubChem CID 146389181) has the molecular formula C28H33IN2O5 and a molecular weight of 604.49 g/mol. Its IUPAC name is [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite.

Molecular Properties

Compound Name[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite
PubChem CID146389181
Molecular FormulaC28H33IN2O5
Molecular Weight604.49 g/mol
Exact Mass604.14
IUPAC Name[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite
SMILESCO/C=C(/C(=O)COC)[C@@H]1CCN2CCC3c4c(cc(-c5ccccc5)cc4OC)N[C@]3(OI)[C@@H]2C1
InChIInChI=1S/C28H33IN2O5/c1-33-16-21(24(32)17-34-2)19-9-11-31-12-10-22-27-23(30-28(22,36-29)26(31)15-19)13-20(14-25(27)35-3)18-7-5-4-6-8-18/h4-8,13-14,16,19,22,26,30H,9-12,15,17H2,1-3H3/b21-16+/t19-,22?,26+,28-/m1/s1
InChIKeyDRUAPCUZVJGRSD-DNSOXWIBSA-N
XLogP5.16
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite?
The IUPAC name of [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite (CID 146389181) is [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite.
What is the SMILES notation for [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite?
The canonical SMILES for [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite is CO/C=C(/C(=O)COC)[C@@H]1CCN2CCC3c4c(cc(-c5ccccc5)cc4OC)N[C@]3(OI)[C@@H]2C1.
What is the InChIKey of [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite?
The InChIKey is DRUAPCUZVJGRSD-DNSOXWIBSA-N. The full InChI is InChI=1S/C28H33IN2O5/c1-33-16-21(24(32)17-34-2)19-9-11-31-12-10-22-27-23(30-28(22,36-29)26(31)15-19)13-20(14-25(27)35-3)18-7-5-4-6-8-18/h4-8,13-14,16,19,22,26,30H,9-12,15,17H2,1-3H3/b21-16+/t19-,22?,26+,28-/m1/s1.
What are the key properties of [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite?
[(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite has a molecular weight of 604.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,12aR,12bS)-2-[(E)-1,4-dimethoxy-3-oxobut-1-en-2-yl]-8-methoxy-10-phenyl-2,3,4,6,7,7a,12,12b-octahydro-1H-indolo[2,3-a]quinolizin-12a-yl] hypoiodite is sourced from PubChem (CID 146389181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).