(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C22H24N2O3 — CID 67605258

IUPAC(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2[C@@H](Oc2ccccn2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C22H24N2O3/c1-24-11-9-22-14-6-8-17(26-18-4-2-3-10-23-18)21(22)27-20-16(25)7-5-13(19(20)22)12-15(14)24/h2-5,7,10,14-15,17,21,25H,6,8-9,11-12H2,1H3/t14-,15+,17-,21?,22-/m0/s1
InChIKeyGIPJTSHXQFZDOZ-HHZOFZKNSA-N
MW364.44 g/mol
LogP2.90
Rot. Bonds2

About (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 67605258) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

Compound Name(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
PubChem CID67605258
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
SMILESCN1CC[C@]23c4c5ccc(O)c4OC2[C@@H](Oc2ccccn2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C22H24N2O3/c1-24-11-9-22-14-6-8-17(26-18-4-2-3-10-23-18)21(22)27-20-16(25)7-5-13(19(20)22)12-15(14)24/h2-5,7,10,14-15,17,21,25H,6,8-9,11-12H2,1H3/t14-,15+,17-,21?,22-/m0/s1
InChIKeyGIPJTSHXQFZDOZ-HHZOFZKNSA-N
XLogP2.90
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,7R,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 169442799
(4S,4aS,7S,7aS,12bR)-7-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 154193357
(4aR,7R,7aR,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 143567873
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
2-[[(7R,7aR)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59046518
(4S,4aR,7R,7aR,12bS)-7-(3,5-dihydro-2H-4,1-benzoxazepin-1-yl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 58603883
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
ethyl 3-[[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605312
ethyl 3-[[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]propanoate
CID 67605311
(4R,4aR,7aS,12bS)-3,7-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol
CID 154733657
[(4R,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-yl] pyridine-3-carboxylate
CID 10341286
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The IUPAC name of (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 67605258) is (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.
What is the SMILES notation for (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The canonical SMILES for (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is CN1CC[C@]23c4c5ccc(O)c4OC2[C@@H](Oc2ccccn2)CC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
The InChIKey is GIPJTSHXQFZDOZ-HHZOFZKNSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-24-11-9-22-14-6-8-17(26-18-4-2-3-10-23-18)21(22)27-20-16(25)7-5-13(19(20)22)12-15(14)24/h2-5,7,10,14-15,17,21,25H,6,8-9,11-12H2,1H3/t14-,15+,17-,21?,22-/m0/s1.
What are the key properties of (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?
(4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 364.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,12bS)-3-methyl-7-pyridin-2-yloxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 67605258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).