[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

C22H28N2O4 — CID 138648007

IUPAC[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCCOc1cc(NC)c2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H28N2O4/c1-5-26-18-11-15(23-3)13-10-16-14-6-7-17(27-12(2)25)21-22(14,8-9-24(16)4)19(13)20(18)28-21/h6-7,11,14,16-17,21,23H,5,8-10H2,1-4H3/t14-,16+,17-,21-,22-/m0/s1
InChIKeySHIIMTSEUGVSKB-HDCGAATISA-N
MW384.48 g/mol
LogP2.50
Rot. Bonds4

About [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 138648007) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID138648007
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCCOc1cc(NC)c2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H28N2O4/c1-5-26-18-11-15(23-3)13-10-16-14-6-7-17(27-12(2)25)21-22(14,8-9-24(16)4)19(13)20(18)28-21/h6-7,11,14,16-17,21,23H,5,8-10H2,1-4H3/t14-,16+,17-,21-,22-/m0/s1
InChIKeySHIIMTSEUGVSKB-HDCGAATISA-N
XLogP2.50
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(7S)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 138648193
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-11-ethyl-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 148943798
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(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
CID 150358671
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(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 acetate;hexane
CID 69400587
(3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 177116767
ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
CID 20638310
[(4R,7S,7aR)-7-acetamido-11-iodo-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 86270146
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] hydrogen sulfate
CID 50940754
(3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) propanoate
CID 622761

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 138648007) is [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is CCOc1cc(NC)c2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is SHIIMTSEUGVSKB-HDCGAATISA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-26-18-11-15(23-3)13-10-16-14-6-7-17(27-12(2)25)21-22(14,8-9-24(16)4)19(13)20(18)28-21/h6-7,11,14,16-17,21,23H,5,8-10H2,1-4H3/t14-,16+,17-,21-,22-/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 384.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-11-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 138648007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).