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

C22H25NO4 — CID 58112628

IUPAC[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate
SMILESCN1CC[C@]23c4c5ccc(OC(=O)C6CCC6)c4O[C@H]2C(=O)CCC3[C@H]1C5
InChIInChI=1S/C22H25NO4/c1-23-10-9-22-14-6-7-16(24)20(22)27-19-17(26-21(25)12-3-2-4-12)8-5-13(18(19)22)11-15(14)23/h5,8,12,14-15,20H,2-4,6-7,9-11H2,1H3/t14?,15-,20+,22+/m1/s1
InChIKeyQQYYCZCTZFOYCV-CBNYFDLUSA-N
MW367.45 g/mol
LogP2.63
Rot. Bonds2

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

[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate (PubChem CID 58112628) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate
PubChem CID58112628
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate
SMILESCN1CC[C@]23c4c5ccc(OC(=O)C6CCC6)c4O[C@H]2C(=O)CCC3[C@H]1C5
InChIInChI=1S/C22H25NO4/c1-23-10-9-22-14-6-7-16(24)20(22)27-19-17(26-21(25)12-3-2-4-12)8-5-13(18(19)22)11-15(14)23/h5,8,12,14-15,20H,2-4,6-7,9-11H2,1H3/t14?,15-,20+,22+/m1/s1
InChIKeyQQYYCZCTZFOYCV-CBNYFDLUSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropyl carbonate
CID 58112625
(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
(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
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,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
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(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
3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054756
(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
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(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 122691109
2-[[4-[[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid;sulfane
CID 161250668

Frequently Asked Questions

What is the IUPAC name of [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate?
The IUPAC name of [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate (CID 58112628) is [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate.
What is the SMILES notation for [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate?
The canonical SMILES for [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate is CN1CC[C@]23c4c5ccc(OC(=O)C6CCC6)c4O[C@H]2C(=O)CCC3[C@H]1C5.
What is the InChIKey of [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate?
The InChIKey is QQYYCZCTZFOYCV-CBNYFDLUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-23-10-9-22-14-6-7-16(24)20(22)27-19-17(26-21(25)12-3-2-4-12)8-5-13(18(19)22)11-15(14)23/h5,8,12,14-15,20H,2-4,6-7,9-11H2,1H3/t14?,15-,20+,22+/m1/s1.
What are the key properties of [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate?
[(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] cyclobutanecarboxylate is sourced from PubChem (CID 58112628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).