(E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

C27H33BrN2O2S — CID 18661913

About (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide

(E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (PubChem CID 18661913) has the molecular formula C27H33BrN2O2S and a molecular weight of 529.54 g/mol. Its IUPAC name is (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• PubChem CID: 18661913
• Molecular Formula: C27H33BrN2O2S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 528.14
• IUPAC Name: (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1
• InChI: InChI=1S/C27H33BrN2O2S/c1-4-13-30-14-12-27(20-6-5-7-24(15-20)32-3)17-23(9-8-21(27)18-30)29(2)26(31)11-10-25-16-22(28)19-33-25/h4-7,10-11,15-16,19,21,23H,1,8-9,12-14,17-18H2,2-3H3/b11-10+/t21-,23+,27+/m1/s1
• InChIKey: HPHWPUSSWDTBLY-SVEDFOMKSA-N
• XLogP: 5.99
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

The IUPAC name of (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide (CID 18661913) is (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide.

What is the SMILES notation for (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

The canonical SMILES for (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1.

What is the InChIKey of (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

The InChIKey is HPHWPUSSWDTBLY-SVEDFOMKSA-N. The full InChI is InChI=1S/C27H33BrN2O2S/c1-4-13-30-14-12-27(20-6-5-7-24(15-20)32-3)17-23(9-8-21(27)18-30)29(2)26(31)11-10-25-16-22(28)19-33-25/h4-7,10-11,15-16,19,21,23H,1,8-9,12-14,17-18H2,2-3H3/b11-10+/t21-,23+,27+/m1/s1.

What are the key properties of (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide?

(E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide has a molecular weight of 529.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 18661913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).