N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

C28H35Cl2N2O2+ — CID 67670586

About N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 67670586) has the molecular formula C28H35Cl2N2O2+ and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
• PubChem CID: 67670586
• Molecular Formula: C28H35Cl2N2O2+
• Molecular Weight: 502.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
• SMILES: C[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1
• InChI: InChI=1S/C28H34Cl2N2O2/c1-32(17-19-5-6-19)12-11-28(21-3-2-4-24(33)15-21)16-23(9-8-22(28)18-32)31-27(34)14-20-7-10-25(29)26(30)13-20/h2-4,7,10,13,15,19,22-23H,5-6,8-9,11-12,14,16-18H2,1H3,(H-,31,33,34)/p+1/t22?,23-,28+,32-/m1/s1
• InChIKey: ZWBPFOXKJPXEIF-BXCORPKZSA-O
• XLogP: 5.72
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The IUPAC name of N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 67670586) is N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.

What is the SMILES notation for N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The canonical SMILES for N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is C[N@+]1(CC2CC2)CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1.

What is the InChIKey of N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?

The InChIKey is ZWBPFOXKJPXEIF-BXCORPKZSA-O. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-32(17-19-5-6-19)12-11-28(21-3-2-4-24(33)15-21)16-23(9-8-22(28)18-32)31-27(34)14-20-7-10-25(29)26(30)13-20/h2-4,7,10,13,15,19,22-23H,5-6,8-9,11-12,14,16-18H2,1H3,(H-,31,33,34)/p+1/t22?,23-,28+,32-/m1/s1.

What are the key properties of N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?

N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 502.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,6R)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 67670586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).