(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

C26H29BrN2O4S — CID 20639321

About (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (PubChem CID 20639321) has the molecular formula C26H29BrN2O4S and a molecular weight of 545.50 g/mol. Its IUPAC name is (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• PubChem CID: 20639321
• Molecular Formula: C26H29BrN2O4S
• Molecular Weight: 545.50 g/mol
• Exact Mass: 544.10
• IUPAC Name: (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• SMILES: COc1cc(O)c2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4cc(Br)cs4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C26H29BrN2O4S/c1-28-9-8-26-17-5-6-18(29(2)22(31)7-4-15-10-14(27)13-34-15)25(26)33-24-21(32-3)12-20(30)16(23(24)26)11-19(17)28/h4,7,10,12-13,17-19,25,30H,5-6,8-9,11H2,1-3H3/b7-4+/t17-,18-,19+,25-,26-/m0/s1
• InChIKey: ZVPFRPDXJHYXPP-AVGSGQBUSA-N
• XLogP: 4.43
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.50
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
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,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (CID 20639321) is (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.

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

The canonical SMILES for (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is COc1cc(O)c2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4cc(Br)cs4)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341.

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

The InChIKey is ZVPFRPDXJHYXPP-AVGSGQBUSA-N. The full InChI is InChI=1S/C26H29BrN2O4S/c1-28-9-8-26-17-5-6-18(29(2)22(31)7-4-15-10-14(27)13-34-15)25(26)33-24-21(32-3)12-20(30)16(23(24)26)11-19(17)28/h4,7,10,12-13,17-19,25,30H,5-6,8-9,11H2,1-3H3/b7-4+/t17-,18-,19+,25-,26-/m0/s1.

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

(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide has a molecular weight of 545.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 20639321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).