3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide

C43H51N5O11 — CID 161099222

About 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide

3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide (PubChem CID 161099222) has the molecular formula C43H51N5O11 and a molecular weight of 813.90 g/mol. Its IUPAC name is 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide.

Molecular Properties

• Compound Name: 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
• PubChem CID: 161099222
• Molecular Formula: C43H51N5O11
• Molecular Weight: 813.90 g/mol
• Exact Mass: 813.36
• IUPAC Name: 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide
• SMILES: CNC(=O)CC(=O)NCN1CC[C@]23c4c5ccc(C)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.Cc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(CNC(=O)CC(=O)O)CC[C@]314
• InChI: InChI=1S/C22H27N3O5.C21H24N2O6/c1-12-3-4-13-9-15-22(29)6-5-14(26)20-21(22,18(13)19(12)30-20)7-8-25(15)11-24-17(28)10-16(27)23-2;1-11-2-3-12-8-14-21(28)5-4-13(24)19-20(21,17(12)18(11)29-19)6-7-23(14)10-22-15(25)9-16(26)27/h3-4,15,20,29H,5-11H2,1-2H3,(H,23,27)(H,24,28);2-3,14,19,28H,4-10H2,1H3,(H,22,25)(H,26,27)/t15-,20?,21+,22-;14-,19?,20+,21-/m11/s1
• InChIKey: UIFAGARUAIDHBM-AENHFHEWSA-N
• XLogP: 0.19
• TPSA: 224.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.90
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?

The IUPAC name of 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide (CID 161099222) is 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide.

What is the SMILES notation for 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?

The canonical SMILES for 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide is CNC(=O)CC(=O)NCN1CC[C@]23c4c5ccc(C)c4OC2C(=O)CC[C@@]3(O)[C@H]1C5.Cc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(CNC(=O)CC(=O)O)CC[C@]314.

What is the InChIKey of 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?

The InChIKey is UIFAGARUAIDHBM-AENHFHEWSA-N. The full InChI is InChI=1S/C22H27N3O5.C21H24N2O6/c1-12-3-4-13-9-15-22(29)6-5-14(26)20-21(22,18(13)19(12)30-20)7-8-25(15)11-24-17(28)10-16(27)23-2;1-11-2-3-12-8-14-21(28)5-4-13(24)19-20(21,17(12)18(11)29-19)6-7-23(14)10-22-15(25)9-16(26)27/h3-4,15,20,29H,5-11H2,1-2H3,(H,23,27)(H,24,28);2-3,14,19,28H,4-10H2,1H3,(H,22,25)(H,26,27)/t15-,20?,21+,22-;14-,19?,20+,21-/m11/s1.

What are the key properties of 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide?

3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide has a molecular weight of 813.90 g/mol, XLogP of 0.19, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methylamino]-3-oxopropanoic acid;N'-[[(4R,4aS,12bS)-4a-hydroxy-9-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]-N-methylpropanediamide is sourced from PubChem (CID 161099222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).