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

C23H33IN2O4 — CID 129187745

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

(2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187745) has the molecular formula C23H33IN2O4 and a molecular weight of 528.43 g/mol. Its IUPAC name is (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187745
• Molecular Formula: C23H33IN2O4
• Molecular Weight: 528.43 g/mol
• Exact Mass: 528.15
• IUPAC Name: (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-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(C1CCN(C)CC1)C(=O)C2
• InChI: InChI=1S/C23H33IN2O4/c1-13-16-11-18(27)26(15-7-9-25(6)10-8-15)12-17(16)14(2)20(24)19(13)21(22(28)29)30-23(3,4)5/h15,21H,7-12H2,1-6H3,(H,28,29)/t21-/m0/s1
• InChIKey: QXZQQQAMXPZMFG-NRFANRHFSA-N
• XLogP: 3.83
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187745) is (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-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(C1CCN(C)CC1)C(=O)C2.

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

The InChIKey is QXZQQQAMXPZMFG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33IN2O4/c1-13-16-11-18(27)26(15-7-9-25(6)10-8-15)12-17(16)14(2)20(24)19(13)21(22(28)29)30-23(3,4)5/h15,21H,7-12H2,1-6H3,(H,28,29)/t21-/m0/s1.

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

(2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 528.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-iodo-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).