1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone

C33H37N5O2 — CID 170270483

About 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone

1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone (PubChem CID 170270483) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
• PubChem CID: 170270483
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(CN3CCC(c4cccc(N5CCCc6ccccc65)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H37N5O2/c1-23(39)26-11-12-29-31(20-26)38(21-27-15-19-40-27)33(35-29)22-36-17-13-24(14-18-36)28-8-4-10-32(34-28)37-16-5-7-25-6-2-3-9-30(25)37/h2-4,6,8-12,20,24,27H,5,7,13-19,21-22H2,1H3/t27-/m0/s1
• InChIKey: ANQXQRLNPRXKGJ-MHZLTWQESA-N
• XLogP: 5.89
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone (CID 170270483) is 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CCC(c4cccc(N5CCCc6ccccc65)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

The InChIKey is ANQXQRLNPRXKGJ-MHZLTWQESA-N. The full InChI is InChI=1S/C33H37N5O2/c1-23(39)26-11-12-29-31(20-26)38(21-27-15-19-40-27)33(35-29)22-36-17-13-24(14-18-36)28-8-4-10-32(34-28)37-16-5-7-25-6-2-3-9-30(25)37/h2-4,6,8-12,20,24,27H,5,7,13-19,21-22H2,1H3/t27-/m0/s1.

What are the key properties of 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone?

1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone has a molecular weight of 535.69 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[6-(3,4-dihydro-2H-quinolin-1-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 170270483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).