2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C34H32ClN5O6 — CID 171826944

About 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171826944) has the molecular formula C34H32ClN5O6 and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171826944
• Molecular Formula: C34H32ClN5O6
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.20
• IUPAC Name: 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(CN1CCn3c(nc4c(OCc5ccc(Cl)c6ccoc56)cccc43)[C@H]1C)n2C[C@@H]1CCO1
• InChI: InChI=1S/C34H32ClN5O6/c1-19-33-37-30-25(4-3-5-27(30)46-18-20-6-7-24(35)23-9-13-45-32(20)23)39(33)11-10-38(19)17-29-36-31-26(40(29)16-22-8-12-44-22)14-21(34(41)42)15-28(31)43-2/h3-7,9,13-15,19,22H,8,10-12,16-18H2,1-2H3,(H,41,42)/t19-,22+/m1/s1
• InChIKey: GBALXRHTTGSGBP-KNQAVFIVSA-N
• XLogP: 6.44
• TPSA: 117.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171826944) is 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCn3c(nc4c(OCc5ccc(Cl)c6ccoc56)cccc43)[C@H]1C)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is GBALXRHTTGSGBP-KNQAVFIVSA-N. The full InChI is InChI=1S/C34H32ClN5O6/c1-19-33-37-30-25(4-3-5-27(30)46-18-20-6-7-24(35)23-9-13-45-32(20)23)39(33)11-10-38(19)17-29-36-31-26(40(29)16-22-8-12-44-22)14-21(34(41)42)15-28(31)43-2/h3-7,9,13-15,19,22H,8,10-12,16-18H2,1-2H3,(H,41,42)/t19-,22+/m1/s1.

What are the key properties of 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 642.11 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-9-[(4-chloro-1-benzofuran-7-yl)methoxy]-1-methyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171826944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).