N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide

C31H38N2O5 — CID 67670925

About N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide

N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 67670925) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
• PubChem CID: 67670925
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
• SMILES: C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@@H]2[C@@H](N(CC(C)C)C(=O)C=Cc2ccoc2)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C31H38N2O5/c1-5-12-32-13-11-31-22-7-8-23(33(17-19(2)3)27(35)9-6-20-10-14-37-18-20)30(31)38-29-26(36-4)16-25(34)21(28(29)31)15-24(22)32/h5-6,9-10,14,16,18-19,22-24,30,34H,1,7-8,11-13,15,17H2,2-4H3/t22-,23-,24+,30+,31-/m0/s1
• InChIKey: JCELKMKQQRPPNR-ROONANTISA-N
• XLogP: 4.79
• TPSA: 75.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide?

The IUPAC name of N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide (CID 67670925) is N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide.

What is the SMILES notation for N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide?

The canonical SMILES for N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide is C=CCN1CC[C@]23c4c5c(O)cc(OC)c4O[C@@H]2[C@@H](N(CC(C)C)C(=O)C=Cc2ccoc2)CC[C@H]3[C@H]1C5.

What is the InChIKey of N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide?

The InChIKey is JCELKMKQQRPPNR-ROONANTISA-N. The full InChI is InChI=1S/C31H38N2O5/c1-5-12-32-13-11-31-22-7-8-23(33(17-19(2)3)27(35)9-6-20-10-14-37-18-20)30(31)38-29-26(36-4)16-25(34)21(28(29)31)15-24(22)32/h5-6,9-10,14,16,18-19,22-24,30,34H,1,7-8,11-13,15,17H2,2-4H3/t22-,23-,24+,30+,31-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide?

N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 518.65 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aS,12bS)-11-hydroxy-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 67670925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).