[(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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid

C41H49N5O9 — CID 118573306

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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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(-c2ccn(CCN(CCO)CCO)n2)n2ccccc12
InChIInChI=1S/C21H23NO5.C20H26N4O4/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;1-2-15-17-5-3-4-7-24(17)19(18(15)20(27)28)16-6-8-23(21-16)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,25-26H,2,9-14H2,1H3,(H,27,28)/t14-,15+,17-,20-,21-;/m0./s1
InChIKeyKWSGDDVNKOQUDE-PVQKIFDLSA-N
MW755.87 g/mol
LogP3.34
Rot. Bonds12

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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid (PubChem CID 118573306) has the molecular formula C41H49N5O9 and a molecular weight of 755.87 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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid
PubChem CID118573306
Molecular FormulaC41H49N5O9
Molecular Weight755.87 g/mol
Exact Mass755.35
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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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(-c2ccn(CCN(CCO)CCO)n2)n2ccccc12
InChIInChI=1S/C21H23NO5.C20H26N4O4/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;1-2-15-17-5-3-4-7-24(17)19(18(15)20(27)28)16-6-8-23(21-16)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,25-26H,2,9-14H2,1H3,(H,27,28)/t14-,15+,17-,20-,21-;/m0./s1
InChIKeyKWSGDDVNKOQUDE-PVQKIFDLSA-N
XLogP3.34
TPSA168.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid (CID 118573306) 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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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(-c2ccn(CCN(CCO)CCO)n2)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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid?
The InChIKey is KWSGDDVNKOQUDE-PVQKIFDLSA-N. The full InChI is InChI=1S/C21H23NO5.C20H26N4O4/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;1-2-15-17-5-3-4-7-24(17)19(18(15)20(27)28)16-6-8-23(21-16)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,25-26H,2,9-14H2,1H3,(H,27,28)/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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid has a molecular weight of 755.87 g/mol, XLogP of 3.34, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]-1-ethylindolizine-2-carboxylic acid is sourced from PubChem (CID 118573306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).