[(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate

C46H58N4O9 — CID 70870578

About [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate

[(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate (PubChem CID 70870578) has the molecular formula C46H58N4O9 and a molecular weight of 810.99 g/mol. Its IUPAC name is [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate.

Molecular Properties

• Compound Name: [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate
• PubChem CID: 70870578
• Molecular Formula: C46H58N4O9
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.42
• IUPAC Name: [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate
• SMILES: CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](OC(=O)O[C@H]2C=C[C@@H]4C6c7c(ccc(OCCN8CCOCC8)c7O[C@H]62)C[C@H]4N(C)C)C=C[C@H]3C1C5
• InChI: InChI=1S/C46H58N4O9/c1-47(2)32-26-28-4-8-34(54-24-18-49-14-20-52-21-15-49)41-38(28)39-30(32)6-10-36(42(39)58-41)56-45(51)57-37-11-7-31-33-27-29-5-9-35(55-25-19-50-16-22-53-23-17-50)43-40(29)46(31,44(37)59-43)12-13-48(33)3/h4-11,30-33,36-37,39,42,44H,12-27H2,1-3H3/t30-,31-,32+,33?,36-,37-,39?,42-,44-,46-/m0/s1
• InChIKey: JBGKYZNEISTKIB-YKDKYJGDSA-N
• XLogP: 3.66
• TPSA: 103.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate?

The IUPAC name of [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate (CID 70870578) is [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate.

What is the SMILES notation for [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate?

The canonical SMILES for [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate is CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](OC(=O)O[C@H]2C=C[C@@H]4C6c7c(ccc(OCCN8CCOCC8)c7O[C@H]62)C[C@H]4N(C)C)C=C[C@H]3C1C5.

What is the InChIKey of [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate?

The InChIKey is JBGKYZNEISTKIB-YKDKYJGDSA-N. The full InChI is InChI=1S/C46H58N4O9/c1-47(2)32-26-28-4-8-34(54-24-18-49-14-20-52-21-15-49)41-38(28)39-30(32)6-10-36(42(39)58-41)56-45(51)57-37-11-7-31-33-27-29-5-9-35(55-25-19-50-16-22-53-23-17-50)43-40(29)46(31,44(37)59-43)12-13-48(33)3/h4-11,30-33,36-37,39,42,44H,12-27H2,1-3H3/t30-,31-,32+,33?,36-,37-,39?,42-,44-,46-/m0/s1.

What are the key properties of [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate?

[(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate has a molecular weight of 810.99 g/mol, XLogP of 3.66, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] [(1R,2S,5R,6R)-6-(dimethylamino)-11-(2-morpholin-4-ylethoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-yl] carbonate is sourced from PubChem (CID 70870578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).