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

C26H28N2O6 — CID 70304452

IUPACmethyl 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
SMILESCOCOc1ccc2c3c1O[C@H]1[C@@H](Oc4cc(C(=O)OC)ccn4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C26H28N2O6/c1-28-11-9-26-17-5-7-20(33-21-13-16(8-10-27-21)25(29)31-3)24(26)34-23-19(32-14-30-2)6-4-15(22(23)26)12-18(17)28/h4-8,10,13,17-18,20,24H,9,11-12,14H2,1-3H3/t17-,18+,20-,24-,26-/m0/s1
InChIKeyQPVHSLPJTGRILH-LOOIGRMVSA-N
MW464.52 g/mol
LogP2.74
Rot. Bonds6

About 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

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 (PubChem CID 70304452) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70304452
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Namemethyl 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
SMILESCOCOc1ccc2c3c1O[C@H]1[C@@H](Oc4cc(C(=O)OC)ccn4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C26H28N2O6/c1-28-11-9-26-17-5-7-20(33-21-13-16(8-10-27-21)25(29)31-3)24(26)34-23-19(32-14-30-2)6-4-15(22(23)26)12-18(17)28/h4-8,10,13,17-18,20,24H,9,11-12,14H2,1-3H3/t17-,18+,20-,24-,26-/m0/s1
InChIKeyQPVHSLPJTGRILH-LOOIGRMVSA-N
XLogP2.74
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[(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] 2-methoxyacetate
CID 15382175
[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
CID 57102172
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]butanoate
CID 70301119
4-[[(4R,4aR,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]butyl acetate
CID 67605069
(4R,4aR,12bS)-7-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 70304162
(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
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCOc1ccc2c3c1O[C@H]1[C@@H](Oc4cc(C(=O)OC)ccn4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of 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?
The InChIKey is QPVHSLPJTGRILH-LOOIGRMVSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-28-11-9-26-17-5-7-20(33-21-13-16(8-10-27-21)25(29)31-3)24(26)34-23-19(32-14-30-2)6-4-15(22(23)26)12-18(17)28/h4-8,10,13,17-18,20,24H,9,11-12,14H2,1-3H3/t17-,18+,20-,24-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70304452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).