[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid

C37H41N3O8 — CID 118573293

IUPAC[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CCc1c(C(=O)O)c(C(=O)/C=C/N(C)C)n2ccccc12
InChIInChI=1S/C21H23NO5.C16H18N2O3/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;1-4-11-12-7-5-6-9-18(12)15(14(11)16(20)21)13(19)8-10-17(2)3/h4-7,14-15,17,20H,8-10H2,1-3H3;5-10H,4H2,1-3H3,(H,20,21)/b;10-8+/t14-,15+,17-,20-,21-;/m0./s1
InChIKeySETGPXIBEDCOAL-DGRYAIRZSA-N
MW655.75 g/mol
LogP4.45
Rot. Bonds7

About [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid (PubChem CID 118573293) has the molecular formula C37H41N3O8 and a molecular weight of 655.75 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid
PubChem CID118573293
Molecular FormulaC37H41N3O8
Molecular Weight655.75 g/mol
Exact Mass655.29
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CCc1c(C(=O)O)c(C(=O)/C=C/N(C)C)n2ccccc12
InChIInChI=1S/C21H23NO5.C16H18N2O3/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;1-4-11-12-7-5-6-9-18(12)15(14(11)16(20)21)13(19)8-10-17(2)3/h4-7,14-15,17,20H,8-10H2,1-3H3;5-10H,4H2,1-3H3,(H,20,21)/b;10-8+/t14-,15+,17-,20-,21-;/m0./s1
InChIKeySETGPXIBEDCOAL-DGRYAIRZSA-N
XLogP4.45
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid (CID 118573293) is [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CCc1c(C(=O)O)c(C(=O)/C=C/N(C)C)n2ccccc12.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid?
The InChIKey is SETGPXIBEDCOAL-DGRYAIRZSA-N. The full InChI is InChI=1S/C21H23NO5.C16H18N2O3/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;1-4-11-12-7-5-6-9-18(12)15(14(11)16(20)21)13(19)8-10-17(2)3/h4-7,14-15,17,20H,8-10H2,1-3H3;5-10H,4H2,1-3H3,(H,20,21)/b;10-8+/t14-,15+,17-,20-,21-;/m0./s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid?
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid has a molecular weight of 655.75 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate;3-[(E)-3-(dimethylamino)prop-2-enoyl]-1-ethylindolizine-2-carboxylic acid is sourced from PubChem (CID 118573293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).