2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C55H64N2O13 — CID 158558150

About 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158558150) has the molecular formula C55H64N2O13 and a molecular weight of 961.12 g/mol. Its IUPAC name is 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158558150
• Molecular Formula: C55H64N2O13
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.44
• IUPAC Name: 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2C)CCCO3)c2ccc(O)cc2c(=O)n1C.Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCCO)ccc23)ccc2c1CCCO2
• InChI: InChI=1S/C28H33NO7.C27H31NO6/c1-16-18-7-6-13-35-22(18)11-10-19(16)23-20-9-8-17(34-14-12-30)15-21(20)26(31)29(5)24(23)25(27(32)33)36-28(2,3)4;1-15-17-8-7-13-33-21(17)12-11-18(15)22-19-10-9-16(29)14-20(19)25(30)28(5)23(22)24(26(31)32-6)34-27(2,3)4/h8-11,15,25,30H,6-7,12-14H2,1-5H3,(H,32,33);9-12,14,24,29H,7-8,13H2,1-6H3
• InChIKey: HQNWIWJUDAOUGH-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 194.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158558150) is 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2C)CCCO3)c2ccc(O)cc2c(=O)n1C.Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCCO)ccc23)ccc2c1CCCO2.

What is the InChIKey of 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is HQNWIWJUDAOUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7.C27H31NO6/c1-16-18-7-6-13-35-22(18)11-10-19(16)23-20-9-8-17(34-14-12-30)15-21(20)26(31)29(5)24(23)25(27(32)33)36-28(2,3)4;1-15-17-8-7-13-33-21(17)12-11-18(15)22-19-10-9-16(29)14-20(19)25(30)28(5)23(22)24(26(31)32-6)34-27(2,3)4/h8-11,15,25,30H,6-7,12-14H2,1-5H3,(H,32,33);9-12,14,24,29H,7-8,13H2,1-6H3.

What are the key properties of 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 961.12 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(2-hydroxyethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[7-hydroxy-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158558150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).