[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C31H38N2O5 — CID 70339751

About [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70339751) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 70339751
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• SMILES: C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)C=Cc3cccc(O)c3)CC[C@]2(OC(C)=O)C1
• InChI: InChI=1S/C31H38N2O5/c1-5-17-33-18-16-30(25-9-7-11-28(20-25)37-4)21-26(14-15-31(30,22-33)38-23(2)34)32(3)29(36)13-12-24-8-6-10-27(35)19-24/h5-13,19-20,26,35H,1,14-18,21-22H2,2-4H3/t26-,30-,31-/m0/s1
• InChIKey: PWKUIKCSZCBICM-JOYXZSCHSA-N
• XLogP: 4.56
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The IUPAC name of [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70339751) is [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

What is the SMILES notation for [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The canonical SMILES for [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@@H](N(C)C(=O)C=Cc3cccc(O)c3)CC[C@]2(OC(C)=O)C1.

What is the InChIKey of [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

The InChIKey is PWKUIKCSZCBICM-JOYXZSCHSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-5-17-33-18-16-30(25-9-7-11-28(20-25)37-4)21-26(14-15-31(30,22-33)38-23(2)34)32(3)29(36)13-12-24-8-6-10-27(35)19-24/h5-13,19-20,26,35H,1,14-18,21-22H2,2-4H3/t26-,30-,31-/m0/s1.

What are the key properties of [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?

[(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 518.65 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S,8aR)-6-[3-(3-hydroxyphenyl)prop-2-enoyl-methylamino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70339751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).