(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

C37H42N2O3 — CID 70217823

About (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 70217823) has the molecular formula C37H42N2O3 and a molecular weight of 562.75 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• PubChem CID: 70217823
• Molecular Formula: C37H42N2O3
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.32
• IUPAC Name: (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
• SMILES: CC(C)CN(C(=O)/C=C/c1ccccc1)C1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CCc2ccccc2)C1O5
• InChI: InChI=1S/C37H42N2O3/c1-26(2)25-39(33(40)17-16-27-10-5-3-6-11-27)30-18-20-37(41)32-24-29-14-9-15-31-34(29)36(37,35(30)42-31)21-23-38(32)22-19-28-12-7-4-8-13-28/h3-17,26,30,32,35,41H,18-25H2,1-2H3/b17-16+/t30?,32-,35?,36+,37-/m1/s1
• InChIKey: YUTCNMZPYAGJFC-KEWRUZSASA-N
• XLogP: 5.65
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 70217823) is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is CC(C)CN(C(=O)/C=C/c1ccccc1)C1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CCc2ccccc2)C1O5.

What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The InChIKey is YUTCNMZPYAGJFC-KEWRUZSASA-N. The full InChI is InChI=1S/C37H42N2O3/c1-26(2)25-39(33(40)17-16-27-10-5-3-6-11-27)30-18-20-37(41)32-24-29-14-9-15-31-34(29)36(37,35(30)42-31)21-23-38(32)22-19-28-12-7-4-8-13-28/h3-17,26,30,32,35,41H,18-25H2,1-2H3/b17-16+/t30?,32-,35?,36+,37-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 562.75 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 70217823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).