2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H31ClN4O6 — CID 164602359

About 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164602359) has the molecular formula C30H31ClN4O6 and a molecular weight of 579.05 g/mol. Its IUPAC name is 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164602359
• Molecular Formula: C30H31ClN4O6
• Molecular Weight: 579.05 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1c(Cl)cccc1OCc1ccc(C(=O)N2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)o1
• InChI: InChI=1S/C30H31ClN4O6/c1-19-23(31)3-2-4-26(19)40-18-22-6-8-27(41-22)29(36)34-12-10-33(11-13-34)17-28-32-24-7-5-20(30(37)38)15-25(24)35(28)16-21-9-14-39-21/h2-8,15,21H,9-14,16-18H2,1H3,(H,37,38)/t21-/m0/s1
• InChIKey: NQKIPKLFHYRGJX-NRFANRHFSA-N
• XLogP: 4.62
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164602359) is 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1c(Cl)cccc1OCc1ccc(C(=O)N2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)o1.

What is the InChIKey of 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is NQKIPKLFHYRGJX-NRFANRHFSA-N. The full InChI is InChI=1S/C30H31ClN4O6/c1-19-23(31)3-2-4-26(19)40-18-22-6-8-27(41-22)29(36)34-12-10-33(11-13-34)17-28-32-24-7-5-20(30(37)38)15-25(24)35(28)16-21-9-14-39-21/h2-8,15,21H,9-14,16-18H2,1H3,(H,37,38)/t21-/m0/s1.

What are the key properties of 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.05 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164602359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).