methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate

C29H22ClN7O3 — CID 86301225

About methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate

methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 86301225) has the molecular formula C29H22ClN7O3 and a molecular weight of 551.99 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
• PubChem CID: 86301225
• Molecular Formula: C29H22ClN7O3
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.15
• IUPAC Name: methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc([C@H](Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1
• InChI: InChI=1S/C29H22ClN7O3/c1-40-29(39)20-7-9-23-24(14-20)33-28(32-23)26(13-18-5-3-2-4-6-18)36-12-11-19(15-27(36)38)22-16-21(30)8-10-25(22)37-17-31-34-35-37/h2-12,14-17,26H,13H2,1H3,(H,32,33)/t26-/m0/s1
• InChIKey: RUFPAXOSFPNOSJ-SANMLTNESA-N
• XLogP: 4.64
• TPSA: 120.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate (CID 86301225) is methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@H](Cc3ccccc3)n3ccc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2c1.

What is the InChIKey of methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate?

The InChIKey is RUFPAXOSFPNOSJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H22ClN7O3/c1-40-29(39)20-7-9-23-24(14-20)33-28(32-23)26(13-18-5-3-2-4-6-18)36-12-11-19(15-27(36)38)22-16-21(30)8-10-25(22)37-17-31-34-35-37/h2-12,14-17,26H,13H2,1H3,(H,32,33)/t26-/m0/s1.

What are the key properties of methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate?

methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 551.99 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-phenylethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 86301225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).