(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid

C23H25N3O5 — CID 70302985

IUPAC(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
SMILESCC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2cnccn2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C21H21N3O3.C2H4O2/c1-24-9-6-21-13-3-5-16(26-17-11-22-7-8-23-17)20(21)27-19-15(25)4-2-12(18(19)21)10-14(13)24;1-2(3)4/h2-5,7-8,11,13-14,16,20,25H,6,9-10H2,1H3;1H3,(H,3,4)/t13-,14+,16-,20-,21-;/m0./s1
InChIKeyMODPANSRJIYKOP-YYHWWQGASA-N
MW423.47 g/mol
LogP2.17
Rot. Bonds2

About (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid

(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid (PubChem CID 70302985) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid.

Molecular Properties

Compound Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
PubChem CID70302985
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
SMILESCC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2cnccn2)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C21H21N3O3.C2H4O2/c1-24-9-6-21-13-3-5-16(26-17-11-22-7-8-23-17)20(21)27-19-15(25)4-2-12(18(19)21)10-14(13)24;1-2(3)4/h2-5,7-8,11,13-14,16,20,25H,6,9-10H2,1H3;1H3,(H,3,4)/t13-,14+,16-,20-,21-;/m0./s1
InChIKeyMODPANSRJIYKOP-YYHWWQGASA-N
XLogP2.17
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid with MolForge

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Related Compounds

(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid
CID 70301152
(4R,4aR,7S,7aR,12bS)-3-methyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 70304377
[(4S,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 126968991
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-fluorobenzoate
CID 154175761
methyl 2-[[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]pyridine-4-carboxylate
CID 70304452
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
[(4R,4aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
CID 57366212
[(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)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The IUPAC name of (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid (CID 70302985) is (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid.
What is the SMILES notation for (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The canonical SMILES for (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid is CC(=O)O.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](Oc2cnccn2)C=C[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
The InChIKey is MODPANSRJIYKOP-YYHWWQGASA-N. The full InChI is InChI=1S/C21H21N3O3.C2H4O2/c1-24-9-6-21-13-3-5-16(26-17-11-22-7-8-23-17)20(21)27-19-15(25)4-2-12(18(19)21)10-14(13)24;1-2(3)4/h2-5,7-8,11,13-14,16,20,25H,6,9-10H2,1H3;1H3,(H,3,4)/t13-,14+,16-,20-,21-;/m0./s1.
What are the key properties of (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid?
(4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid has a molecular weight of 423.47 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7S,7aR,12bS)-3-methyl-7-pyrazin-2-yloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol;acetic acid is sourced from PubChem (CID 70302985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).