(2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C25H36INO4 — CID 129187933

About (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187933) has the molecular formula C25H36INO4 and a molecular weight of 541.47 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187933
• Molecular Formula: C25H36INO4
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.17
• IUPAC Name: (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(C1CCCC(C)(C)C1)C(=O)C2
• InChI: InChI=1S/C25H36INO4/c1-14-17-11-19(28)27(16-9-8-10-25(6,7)12-16)13-18(17)15(2)21(26)20(14)22(23(29)30)31-24(3,4)5/h16,22H,8-13H2,1-7H3,(H,29,30)/t16?,22-/m0/s1
• InChIKey: XSVDHPOMTKAWLI-XLDIYJRPSA-N
• XLogP: 5.70
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187933) is (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(C1CCCC(C)(C)C1)C(=O)C2.

What is the InChIKey of (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XSVDHPOMTKAWLI-XLDIYJRPSA-N. The full InChI is InChI=1S/C25H36INO4/c1-14-17-11-19(28)27(16-9-8-10-25(6,7)12-16)13-18(17)15(2)21(26)20(14)22(23(29)30)31-24(3,4)5/h16,22H,8-13H2,1-7H3,(H,29,30)/t16?,22-/m0/s1.

What are the key properties of (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 541.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3,3-dimethylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).