(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C24H25NO2 — CID 161270394

IUPAC(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@H](C2)N(Cc2ccccc2)CCC314
InChIInChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-8,18-19,23H,9-14H2,1H3/t18-,19+,23?,24?/m1/s1
InChIKeyVDSSEFAHITVHAJ-AQUVGYMESA-N
MW359.47 g/mol
LogP3.80
Rot. Bonds2

About (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 161270394) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID161270394
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@H](C2)N(Cc2ccccc2)CCC314
InChIInChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-8,18-19,23H,9-14H2,1H3/t18-,19+,23?,24?/m1/s1
InChIKeyVDSSEFAHITVHAJ-AQUVGYMESA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,4aR,7aR,12bS)-3,9-dimethyl-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aR,7aR,12bS)-3,9-dimethyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methane;sulfane
CID 157410668
(4R,4aR,7S,7aR,12bS)-3-benzyl-9-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10618463
(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
(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;benzoic acid
CID 66863399
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
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
(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)-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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 161270394) is (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is Cc1ccc2c3c1OC1C(=O)CC[C@@H]4[C@H](C2)N(Cc2ccccc2)CCC314.
What is the InChIKey of (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is VDSSEFAHITVHAJ-AQUVGYMESA-N. The full InChI is InChI=1S/C24H25NO2/c1-15-7-8-17-13-19-18-9-10-20(26)23-24(18,21(17)22(15)27-23)11-12-25(19)14-16-5-3-2-4-6-16/h2-8,18-19,23H,9-14H2,1H3/t18-,19+,23?,24?/m1/s1.
What are the key properties of (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 359.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS)-3-benzyl-9-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 161270394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).