2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H28Cl2N4O5 — CID 175910607

About 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175910607) has the molecular formula C29H28Cl2N4O5 and a molecular weight of 583.47 g/mol. Its IUPAC name is 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175910607
• Molecular Formula: C29H28Cl2N4O5
• Molecular Weight: 583.47 g/mol
• Exact Mass: 582.14
• IUPAC Name: 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(Cl)ccc1COc1nc2c(cc1Cl)CCN(Cc1nc3ccc(C(=O)O)cc3n1C[C@@H]1CCO1)C2
• InChI: InChI=1S/C29H28Cl2N4O5/c1-38-26-12-20(30)4-2-19(26)16-40-28-22(31)10-17-6-8-34(14-24(17)33-28)15-27-32-23-5-3-18(29(36)37)11-25(23)35(27)13-21-7-9-39-21/h2-5,10-12,21H,6-9,13-16H2,1H3,(H,36,37)/t21-/m0/s1
• InChIKey: CHJZMWBACCDFOW-NRFANRHFSA-N
• XLogP: 5.37
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.47
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175910607) is 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(Cl)ccc1COc1nc2c(cc1Cl)CCN(Cc1nc3ccc(C(=O)O)cc3n1C[C@@H]1CCO1)C2.

What is the InChIKey of 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is CHJZMWBACCDFOW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28Cl2N4O5/c1-38-26-12-20(30)4-2-19(26)16-40-28-22(31)10-17-6-8-34(14-24(17)33-28)15-27-32-23-5-3-18(29(36)37)11-25(23)35(27)13-21-7-9-39-21/h2-5,10-12,21H,6-9,13-16H2,1H3,(H,36,37)/t21-/m0/s1.

What are the key properties of 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 583.47 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175910607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).