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

C25H29BrN2O2S — CID 18661887

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

(E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (PubChem CID 18661887) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
• PubChem CID: 18661887
• Molecular Formula: C25H29BrN2O2S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 500.11
• IUPAC Name: (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
• SMILES: C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1
• InChI: InChI=1S/C25H29BrN2O2S/c1-2-11-28-12-10-25(18-4-3-5-22(29)13-18)15-21(7-6-19(25)16-28)27-24(30)9-8-23-14-20(26)17-31-23/h2-5,8-9,13-14,17,19,21,29H,1,6-7,10-12,15-16H2,(H,27,30)/b9-8+/t19-,21+,25+/m1/s1
• InChIKey: APWBEJPGJZVLMU-JOPZHSJWSA-N
• XLogP: 5.34
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (CID 18661887) is (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.

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

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

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

The InChIKey is APWBEJPGJZVLMU-JOPZHSJWSA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-2-11-28-12-10-25(18-4-3-5-22(29)13-18)15-21(7-6-19(25)16-28)27-24(30)9-8-23-14-20(26)17-31-23/h2-5,8-9,13-14,17,19,21,29H,1,6-7,10-12,15-16H2,(H,27,30)/b9-8+/t19-,21+,25+/m1/s1.

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

(E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide has a molecular weight of 501.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 18661887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).