2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H34N2O3 — CID 71711819

About 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71711819) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71711819
• Molecular Formula: C29H34N2O3
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.26
• IUPAC Name: 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c3c(nc(C)c2C(OC(C)(C)C)C(=O)O)CCN(Cc2ccccc2)C3)cc1
• InChI: InChI=1S/C29H34N2O3/c1-19-11-13-22(14-12-19)26-23-18-31(17-21-9-7-6-8-10-21)16-15-24(23)30-20(2)25(26)27(28(32)33)34-29(3,4)5/h6-14,27H,15-18H2,1-5H3,(H,32,33)
• InChIKey: ODDLWGHELVBGQI-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71711819) is 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c3c(nc(C)c2C(OC(C)(C)C)C(=O)O)CCN(Cc2ccccc2)C3)cc1.

What is the InChIKey of 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ODDLWGHELVBGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-19-11-13-22(14-12-19)26-23-18-31(17-21-9-7-6-8-10-21)16-15-24(23)30-20(2)25(26)27(28(32)33)34-29(3,4)5/h6-14,27H,15-18H2,1-5H3,(H,32,33).

What are the key properties of 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 458.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-benzyl-2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71711819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).