(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

C32H34N2O5 — CID 70220549

About (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (PubChem CID 70220549) has the molecular formula C32H34N2O5 and a molecular weight of 526.63 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
• PubChem CID: 70220549
• Molecular Formula: C32H34N2O5
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.25
• IUPAC Name: (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
• SMILES: CN(C(=O)/C=C/c1ccoc1)C1CCC2Oc3c(O)ccc4c3[C@@]23CCN(CCc2ccccc2)[C@H](C4)[C@]13O
• InChI: InChI=1S/C32H34N2O5/c1-33(28(36)12-7-22-14-18-38-20-22)25-10-11-27-31-15-17-34(16-13-21-5-3-2-4-6-21)26(32(25,31)37)19-23-8-9-24(35)30(39-27)29(23)31/h2-9,12,14,18,20,25-27,35,37H,10-11,13,15-17,19H2,1H3/b12-7+/t25?,26-,27?,31-,32-/m1/s1
• InChIKey: GYZOSIRRBUJMJQ-SXBUBRARSA-N
• XLogP: 3.92
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide (CID 70220549) is (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?

The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccoc1)C1CCC2Oc3c(O)ccc4c3[C@@]23CCN(CCc2ccccc2)[C@H](C4)[C@]13O.

What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?

The InChIKey is GYZOSIRRBUJMJQ-SXBUBRARSA-N. The full InChI is InChI=1S/C32H34N2O5/c1-33(28(36)12-7-22-14-18-38-20-22)25-10-11-27-31-15-17-34(16-13-21-5-3-2-4-6-21)26(32(25,31)37)19-23-8-9-24(35)30(39-27)29(23)31/h2-9,12,14,18,20,25-27,35,37H,10-11,13,15-17,19H2,1H3/b12-7+/t25?,26-,27?,31-,32-/m1/s1.

What are the key properties of (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide?

(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide has a molecular weight of 526.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]-3-(furan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 70220549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).