(E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

C27H27BrN2O5S — CID 70221004

About (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

(E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (PubChem CID 70221004) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-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-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• PubChem CID: 70221004
• Molecular Formula: C27H27BrN2O5S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.08
• IUPAC Name: (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cc(Br)cs2)CC[C@@]3(O)[C@H]1C5=O
• InChI: InChI=1S/C27H27BrN2O5S/c1-3-11-30-12-10-26-21-17-5-6-19(31)23(21)35-25(26)18(8-9-27(26,34)24(30)22(17)33)29(2)20(32)7-4-16-13-15(28)14-36-16/h3-7,13-14,18,24-25,31,34H,1,8-12H2,2H3/b7-4+/t18?,24-,25?,26+,27-/m1/s1
• InChIKey: KLGPTKQNQTZONB-NUOPDLCJSA-N
• XLogP: 3.74
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-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-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (CID 70221004) is (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-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-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-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-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is C=CCN1CC[C@]23c4c5ccc(O)c4OC2C(N(C)C(=O)/C=C/c2cc(Br)cs2)CC[C@@]3(O)[C@H]1C5=O.

What is the InChIKey of (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

The InChIKey is KLGPTKQNQTZONB-NUOPDLCJSA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-3-11-30-12-10-26-21-17-5-6-19(31)23(21)35-25(26)18(8-9-27(26,34)24(30)22(17)33)29(2)20(32)7-4-16-13-15(28)14-36-16/h3-7,13-14,18,24-25,31,34H,1,8-12H2,2H3/b7-4+/t18?,24-,25?,26+,27-/m1/s1.

What are the key properties of (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

(E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide has a molecular weight of 571.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4S,4aS,12bS)-4a,9-dihydroxy-13-oxo-3-prop-2-enyl-2,4,5,6,7,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 70221004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).