[3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate

C29H35Cl2N2O3+ — CID 67668144

About [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate

[3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate (PubChem CID 67668144) has the molecular formula C29H35Cl2N2O3+ and a molecular weight of 530.52 g/mol. Its IUPAC name is [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate
• PubChem CID: 67668144
• Molecular Formula: C29H35Cl2N2O3+
• Molecular Weight: 530.52 g/mol
• Exact Mass: 529.20
• IUPAC Name: [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate
• SMILES: C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1
• InChI: InChI=1S/C29H34Cl2N2O3/c1-4-13-33(3)14-12-29(22-6-5-7-25(17-22)36-20(2)34)18-24(10-9-23(29)19-33)32-28(35)16-21-8-11-26(30)27(31)15-21/h4-8,11,15,17,23-24H,1,9-10,12-14,16,18-19H2,2-3H3/p+1/t23?,24-,29+,33+/m1/s1
• InChIKey: PBJVNBPCIGRSJK-UVADFJAJSA-O
• XLogP: 5.72
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate (CID 67668144) is [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1.

What is the InChIKey of [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate?

The InChIKey is PBJVNBPCIGRSJK-UVADFJAJSA-O. The full InChI is InChI=1S/C29H34Cl2N2O3/c1-4-13-33(3)14-12-29(22-6-5-7-25(17-22)36-20(2)34)18-24(10-9-23(29)19-33)32-28(35)16-21-8-11-26(30)27(31)15-21/h4-8,11,15,17,23-24H,1,9-10,12-14,16,18-19H2,2-3H3/p+1/t23?,24-,29+,33+/m1/s1.

What are the key properties of [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate?

[3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate has a molecular weight of 530.52 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2R,4aR,6R)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-4a-yl]phenyl] acetate is sourced from PubChem (CID 67668144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).