6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid

C36H42N4O10 — CID 22485527

About 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid

6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid (PubChem CID 22485527) has the molecular formula C36H42N4O10 and a molecular weight of 690.75 g/mol. Its IUPAC name is 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid.

Molecular Properties

• Compound Name: 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid
• PubChem CID: 22485527
• Molecular Formula: C36H42N4O10
• Molecular Weight: 690.75 g/mol
• Exact Mass: 690.29
• IUPAC Name: 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid
• SMILES: CCOc1c(OC)cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC)c(OC)c4C(=O)O)nc3)cn2)c(C(=O)O)c1OC
• InChI: InChI=1S/C36H42N4O10/c1-9-49-31-27(45-5)17-23(29(35(41)42)33(31)47-7)25-13-11-21(19-37-25)39(3)15-16-40(4)22-12-14-26(38-20-22)24-18-28(46-6)32(50-10-2)34(48-8)30(24)36(43)44/h11-14,17-20H,9-10,15-16H2,1-8H3,(H,41,42)(H,43,44)
• InChIKey: OVSSTEASVAHLGY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 162.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid?

The IUPAC name of 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid (CID 22485527) is 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid.

What is the SMILES notation for 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid?

The canonical SMILES for 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid is CCOc1c(OC)cc(-c2ccc(N(C)CCN(C)c3ccc(-c4cc(OC)c(OCC)c(OC)c4C(=O)O)nc3)cn2)c(C(=O)O)c1OC.

What is the InChIKey of 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid?

The InChIKey is OVSSTEASVAHLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O10/c1-9-49-31-27(45-5)17-23(29(35(41)42)33(31)47-7)25-13-11-21(19-37-25)39(3)15-16-40(4)22-12-14-26(38-20-22)24-18-28(46-6)32(50-10-2)34(48-8)30(24)36(43)44/h11-14,17-20H,9-10,15-16H2,1-8H3,(H,41,42)(H,43,44).

What are the key properties of 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid?

6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid has a molecular weight of 690.75 g/mol, XLogP of 5.61, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[[6-(2-carboxy-4-ethoxy-3,5-dimethoxyphenyl)-3-pyridinyl]-methylamino]ethyl-methylamino]-2-pyridinyl]-3-ethoxy-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 22485527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).