1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate

C38H51N7O9 — CID 147167877

About 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate

1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 147167877) has the molecular formula C38H51N7O9 and a molecular weight of 749.87 g/mol. Its IUPAC name is 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate
• PubChem CID: 147167877
• Molecular Formula: C38H51N7O9
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.37
• IUPAC Name: 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)OC2=CC=C3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)C2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CC(C)=O)C1
• InChI: InChI=1S/C38H51N7O9/c1-5-52-36(49)44-15-16-45(25(21-44)20-42-34(48)24(7-6-13-41-35(39)40)18-26(47)17-22(2)46)37(50)53-30-11-9-27-28-19-23-8-10-29(51-4)32-31(23)38(27,33(30)54-32)12-14-43(28)3/h8-11,24-25,28,33H,5-7,12-21H2,1-4H3,(H,42,48)(H4,39,40,41)/t24-,25?,28-,33?,38+/m1/s1
• InChIKey: BXDGLWRYTZESFE-MSFLUSOQSA-N
• XLogP: 1.78
• TPSA: 208.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate (CID 147167877) is 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate is CCOC(=O)N1CCN(C(=O)OC2=CC=C3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)C2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CC(C)=O)C1.

What is the InChIKey of 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The InChIKey is BXDGLWRYTZESFE-MSFLUSOQSA-N. The full InChI is InChI=1S/C38H51N7O9/c1-5-52-36(49)44-15-16-45(25(21-44)20-42-34(48)24(7-6-13-41-35(39)40)18-26(47)17-22(2)46)37(50)53-30-11-9-27-28-19-23-8-10-29(51-4)32-31(23)38(27,33(30)54-32)12-14-43(28)3/h8-11,24-25,28,33H,5-7,12-21H2,1-4H3,(H,42,48)(H4,39,40,41)/t24-,25?,28-,33?,38+/m1/s1.

What are the key properties of 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 749.87 g/mol, XLogP of 1.78, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(4R,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4,6-dioxoheptanoyl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 147167877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).