[(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

C21H23IN2O4 — CID 86270146

IUPAC[(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
SMILESCC(=O)N[C@H]1C=CC2[C@H]3Cc4c(I)cc(OC(C)=O)c5c4C2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H23IN2O4/c1-10(25)23-15-5-4-13-16-8-12-14(22)9-17(27-11(2)26)19-18(12)21(13,20(15)28-19)6-7-24(16)3/h4-5,9,13,15-16,20H,6-8H2,1-3H3,(H,23,25)/t13?,15-,16+,20-,21?/m0/s1
InChIKeyWXGKDLPHEQGHLN-TUKPMEJESA-N
MW494.33 g/mol
LogP2.17
Rot. Bonds2

About [(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

[(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 (PubChem CID 86270146) has the molecular formula C21H23IN2O4 and a molecular weight of 494.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID86270146
Molecular FormulaC21H23IN2O4
Molecular Weight494.33 g/mol
Exact Mass494.07
IUPAC Name[(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
SMILESCC(=O)N[C@H]1C=CC2[C@H]3Cc4c(I)cc(OC(C)=O)c5c4C2(CCN3C)[C@H]1O5
InChIInChI=1S/C21H23IN2O4/c1-10(25)23-15-5-4-13-16-8-12-14(22)9-17(27-11(2)26)19-18(12)21(13,20(15)28-19)6-7-24(16)3/h4-5,9,13,15-16,20H,6-8H2,1-3H3,(H,23,25)/t13?,15-,16+,20-,21?/m0/s1
InChIKeyWXGKDLPHEQGHLN-TUKPMEJESA-N
XLogP2.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
CID 123544213
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
[(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,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
[(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
[(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)-7-hydroxy-3-methyl-11-tritio-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10496588
(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N[C@H]1C=CC2[C@H]3Cc4c(I)cc(OC(C)=O)c5c4C2(CCN3C)[C@H]1O5.
What is the InChIKey of [(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?
The InChIKey is WXGKDLPHEQGHLN-TUKPMEJESA-N. The full InChI is InChI=1S/C21H23IN2O4/c1-10(25)23-15-5-4-13-16-8-12-14(22)9-17(27-11(2)26)19-18(12)21(13,20(15)28-19)6-7-24(16)3/h4-5,9,13,15-16,20H,6-8H2,1-3H3,(H,23,25)/t13?,15-,16+,20-,21?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 494.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 86270146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).