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

C29H34Cl2N2O4 — CID 18662008

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

[(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 18662008) has the molecular formula C29H34Cl2N2O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is [(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
• PubChem CID: 18662008
• Molecular Formula: C29H34Cl2N2O4
• Molecular Weight: 545.51 g/mol
• Exact Mass: 544.19
• IUPAC Name: [(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(OC(C)=O)C1
• InChI: InChI=1S/C29H34Cl2N2O4/c1-4-13-33-14-12-28(22-6-5-7-24(17-22)36-3)18-23(10-11-29(28,19-33)37-20(2)34)32-27(35)16-21-8-9-25(30)26(31)15-21/h4-9,15,17,23H,1,10-14,16,18-19H2,2-3H3,(H,32,35)/t23-,28-,29-/m0/s1
• InChIKey: BGZWBNMDQQXINO-OIFPXGRLSA-N
• XLogP: 5.34
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 18662008) is [(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-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-[[2-(3,4-dichlorophenyl)acetyl]amino]-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](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@]2(OC(C)=O)C1.

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

The InChIKey is BGZWBNMDQQXINO-OIFPXGRLSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4/c1-4-13-33-14-12-28(22-6-5-7-24(17-22)36-3)18-23(10-11-29(28,19-33)37-20(2)34)32-27(35)16-21-8-9-25(30)26(31)15-21/h4-9,15,17,23H,1,10-14,16,18-19H2,2-3H3,(H,32,35)/t23-,28-,29-/m0/s1.

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

[(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 545.51 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6S,8aR)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 18662008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).