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

C29H35Cl2N2O4+ — CID 67669821

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

[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (PubChem CID 67669821) has the molecular formula C29H35Cl2N2O4+ and a molecular weight of 546.52 g/mol. Its IUPAC name is [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.

Molecular Properties

• Compound Name: [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
• PubChem CID: 67669821
• Molecular Formula: C29H35Cl2N2O4+
• Molecular Weight: 546.52 g/mol
• Exact Mass: 545.20
• IUPAC Name: [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
• SMILES: C=CC[N@@+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(OC(C)=O)C1
• InChI: InChI=1S/C29H34Cl2N2O4/c1-4-13-33(3)14-12-28(22-6-5-7-24(35)17-22)18-23(10-11-29(28,19-33)37-20(2)34)32-27(36)16-21-8-9-25(30)26(31)15-21/h4-9,15,17,23H,1,10-14,16,18-19H2,2-3H3,(H-,32,35,36)/p+1/t23-,28-,29?,33-/m0/s1
• InChIKey: OOSDXNIWBVEZQE-CKWNHQOASA-O
• XLogP: 5.19
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?

The IUPAC name of [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate (CID 67669821) is [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate.

What is the SMILES notation for [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate?

The canonical SMILES for [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(OC(C)=O)C1.

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

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

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

[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate has a molecular weight of 546.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate is sourced from PubChem (CID 67669821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).