2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

C34H33N3O6 — CID 123224584

About 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid

2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (PubChem CID 123224584) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
• PubChem CID: 123224584
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid
• SMILES: COc1ncc(-c2ccc3c(-c4c(OC(C)(C)C)cc5c6c(ccnc46)CCO5)c(CC(=O)O)c(C)cc3c2)c(OC)n1
• InChI: InChI=1S/C34H33N3O6/c1-18-13-21-14-20(24-17-36-33(41-6)37-32(24)40-5)7-8-22(21)29(23(18)15-27(38)39)30-26(43-34(2,3)4)16-25-28-19(10-12-42-25)9-11-35-31(28)30/h7-9,11,13-14,16-17H,10,12,15H2,1-6H3,(H,38,39)
• InChIKey: TZVFMACPXPTDGJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 112.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The IUPAC name of 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid (CID 123224584) is 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid.

What is the SMILES notation for 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The canonical SMILES for 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is COc1ncc(-c2ccc3c(-c4c(OC(C)(C)C)cc5c6c(ccnc46)CCO5)c(CC(=O)O)c(C)cc3c2)c(OC)n1.

What is the InChIKey of 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

The InChIKey is TZVFMACPXPTDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O6/c1-18-13-21-14-20(24-17-36-33(41-6)37-32(24)40-5)7-8-22(21)29(23(18)15-27(38)39)30-26(43-34(2,3)4)16-25-28-19(10-12-42-25)9-11-35-31(28)30/h7-9,11,13-14,16-17H,10,12,15H2,1-6H3,(H,38,39).

What are the key properties of 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid?

2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid has a molecular weight of 579.65 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,4-dimethoxypyrimidin-5-yl)-3-methyl-1-[11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-yl]naphthalen-2-yl]acetic acid is sourced from PubChem (CID 123224584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).