2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid

C31H35Cl2NO6 — CID 146035883

About 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid (PubChem CID 146035883) has the molecular formula C31H35Cl2NO6 and a molecular weight of 588.53 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
• PubChem CID: 146035883
• Molecular Formula: C31H35Cl2NO6
• Molecular Weight: 588.53 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
• SMILES: C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl.O=C(O)c1ccc(O)cc1
• InChI: InChI=1S/C24H29Cl2NO3.C7H6O3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26;8-6-3-1-5(2-4-6)7(9)10/h4-9,15,17,28,30H,10-14H2,1-3H3;1-4,8H,(H,9,10)/t15-,17+;/m0./s1
• InChIKey: QDACLJAXTYXXBL-KPVRICSOSA-N
• XLogP: 5.84
• TPSA: 118.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid?

The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid (CID 146035883) is 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid.

What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid?

The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid is C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl.O=C(O)c1ccc(O)cc1.

What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid?

The InChIKey is QDACLJAXTYXXBL-KPVRICSOSA-N. The full InChI is InChI=1S/C24H29Cl2NO3.C7H6O3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26;8-6-3-1-5(2-4-6)7(9)10/h4-9,15,17,28,30H,10-14H2,1-3H3;1-4,8H,(H,9,10)/t15-,17+;/m0./s1.

What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid?

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid has a molecular weight of 588.53 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid is sourced from PubChem (CID 146035883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).