4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

C34H33N3O4 — CID 139312007

About 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid

4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (PubChem CID 139312007) has the molecular formula C34H33N3O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• PubChem CID: 139312007
• Molecular Formula: C34H33N3O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.25
• IUPAC Name: 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
• SMILES: Cc1cc2[nH]c(-c3ccccc3C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)nc2cc1O
• InChI: InChI=1S/C34H33N3O4/c1-20-17-26-27(18-28(20)38)36-30(35-26)23-7-5-6-8-24(23)31(39)37-16-14-29-33(2,3)25(13-15-34(29,4)19-37)21-9-11-22(12-10-21)32(40)41/h5-14,17-18,38H,15-16,19H2,1-4H3,(H,35,36)(H,40,41)/t34-/m1/s1
• InChIKey: MRAKSXJNZOOSLE-UUWRZZSWSA-N
• XLogP: 6.84
• TPSA: 106.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid (CID 139312007) is 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid.

What is the SMILES notation for 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is Cc1cc2[nH]c(-c3ccccc3C(=O)N3CC=C4C(C)(C)C(c5ccc(C(=O)O)cc5)=CC[C@]4(C)C3)nc2cc1O.

What is the InChIKey of 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

The InChIKey is MRAKSXJNZOOSLE-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H33N3O4/c1-20-17-26-27(18-28(20)38)36-30(35-26)23-7-5-6-8-24(23)31(39)37-16-14-29-33(2,3)25(13-15-34(29,4)19-37)21-9-11-22(12-10-21)32(40)41/h5-14,17-18,38H,15-16,19H2,1-4H3,(H,35,36)(H,40,41)/t34-/m1/s1.

What are the key properties of 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid?

4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid has a molecular weight of 547.66 g/mol, XLogP of 6.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8aS)-2-[2-(5-hydroxy-6-methyl-1H-benzimidazol-2-yl)benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid is sourced from PubChem (CID 139312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).