[(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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate

C41H49N5O9 — CID 118573205

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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CCOC(=O)c1cc2ccccn2c1-c1ccn(CCN(CCO)CCO)n1
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;1-2-28-20(27)17-15-16-5-3-4-7-24(16)19(17)18-6-8-23(21-18)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,15,25-26H,2,9-14H2,1H3/t14-,15+,17-,20-,21-;/m0./s1
InChIKeyRBSWYPNNLOMVTP-PVQKIFDLSA-N
MW755.87 g/mol
LogP3.25
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate

[(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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate (PubChem CID 118573205) 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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate.

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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate
PubChem CID118573205
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.CCOC(=O)c1cc2ccccn2c1-c1ccn(CCN(CCO)CCO)n1
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;1-2-28-20(27)17-15-16-5-3-4-7-24(16)19(17)18-6-8-23(21-18)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,15,25-26H,2,9-14H2,1H3/t14-,15+,17-,20-,21-;/m0./s1
InChIKeyRBSWYPNNLOMVTP-PVQKIFDLSA-N
XLogP3.25
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate 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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate?
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate (CID 118573205) 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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate.
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate?
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate 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.CCOC(=O)c1cc2ccccn2c1-c1ccn(CCN(CCO)CCO)n1.
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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate?
The InChIKey is RBSWYPNNLOMVTP-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;1-2-28-20(27)17-15-16-5-3-4-7-24(16)19(17)18-6-8-23(21-18)10-9-22(11-13-25)12-14-26/h4-7,14-15,17,20H,8-10H2,1-3H3;3-8,15,25-26H,2,9-14H2,1H3/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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate?
[(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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate has a molecular weight of 755.87 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 14 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;ethyl 3-[1-[2-[bis(2-hydroxyethyl)amino]ethyl]pyrazol-3-yl]indolizine-2-carboxylate is sourced from PubChem (CID 118573205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).