2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide

C22H28N2O4S2 — CID 71561564

IUPAC2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC(SCC(=O)NCCS)[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C22H28N2O4S2/c1-24-7-5-22-18-12-3-4-15(27-2)20(18)28-21(22)14(25)10-16(19(22)13(24)9-12)30-11-17(26)23-6-8-29/h3-4,13,16,19,21,29H,5-11H2,1-2H3,(H,23,26)/t13-,16?,19-,21+,22-/m1/s1
InChIKeyBVBJOWXQOPLOLU-PEECRTGBSA-N
MW448.61 g/mol
LogP1.69
Rot. Bonds6

About 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide

2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide (PubChem CID 71561564) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide
PubChem CID71561564
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC(SCC(=O)NCCS)[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C22H28N2O4S2/c1-24-7-5-22-18-12-3-4-15(27-2)20(18)28-21(22)14(25)10-16(19(22)13(24)9-12)30-11-17(26)23-6-8-29/h3-4,13,16,19,21,29H,5-11H2,1-2H3,(H,23,26)/t13-,16?,19-,21+,22-/m1/s1
InChIKeyBVBJOWXQOPLOLU-PEECRTGBSA-N
XLogP1.69
TPSA67.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide with MolForge

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Related Compounds

(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54478999
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,12bS)-5-ethyl-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57228519
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide?
The IUPAC name of 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide (CID 71561564) is 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide.
What is the SMILES notation for 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide?
The canonical SMILES for 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide is COc1ccc2c3c1O[C@H]1C(=O)CC(SCC(=O)NCCS)[C@H]4[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide?
The InChIKey is BVBJOWXQOPLOLU-PEECRTGBSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-24-7-5-22-18-12-3-4-15(27-2)20(18)28-21(22)14(25)10-16(19(22)13(24)9-12)30-11-17(26)23-6-8-29/h3-4,13,16,19,21,29H,5-11H2,1-2H3,(H,23,26)/t13-,16?,19-,21+,22-/m1/s1.
What are the key properties of 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide?
2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide has a molecular weight of 448.61 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide is sourced from PubChem (CID 71561564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).