2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H35N7O3 — CID 162737462

About 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737462) has the molecular formula C33H35N7O3 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737462
• Molecular Formula: C33H35N7O3
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.28
• IUPAC Name: 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1c2ccc(C#N)cc2CCN1c1cccc(N2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1
• InChI: InChI=1S/C33H35N7O3/c1-22-27-7-5-23(19-34)17-24(27)9-11-39(22)31-4-2-3-30(36-31)38-14-12-37(13-15-38)21-32-35-28-8-6-25(33(41)42)18-29(28)40(32)20-26-10-16-43-26/h2-8,17-18,22,26H,9-16,20-21H2,1H3,(H,41,42)/t22-,26-/m0/s1
• InChIKey: PBFSQFUBUQIEHX-NVQXNPDNSA-N
• XLogP: 4.24
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737462) is 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1c2ccc(C#N)cc2CCN1c1cccc(N2CCN(Cc3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)CC2)n1.

What is the InChIKey of 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is PBFSQFUBUQIEHX-NVQXNPDNSA-N. The full InChI is InChI=1S/C33H35N7O3/c1-22-27-7-5-23(19-34)17-24(27)9-11-39(22)31-4-2-3-30(36-31)38-14-12-37(13-15-38)21-32-35-28-8-6-25(33(41)42)18-29(28)40(32)20-26-10-16-43-26/h2-8,17-18,22,26H,9-16,20-21H2,1H3,(H,41,42)/t22-,26-/m0/s1.

What are the key properties of 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 577.69 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(1S)-6-cyano-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).