2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H32ClN5O4 — CID 163230950

About 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163230950) has the molecular formula C33H32ClN5O4 and a molecular weight of 598.10 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163230950
• Molecular Formula: C33H32ClN5O4
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cccc6c(Cl)ccnc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H32ClN5O4/c34-26-9-13-35-32-23(3-1-4-25(26)32)20-43-31-6-2-5-27(37-31)21-10-14-38(15-11-21)19-30-36-28-8-7-22(33(40)41)17-29(28)39(30)18-24-12-16-42-24/h1-9,13,17,21,24H,10-12,14-16,18-20H2,(H,40,41)/t24-/m0/s1
• InChIKey: KJJROYBVVBJWBV-DEOSSOPVSA-N
• XLogP: 6.08
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 163230950) is 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cccc6c(Cl)ccnc56)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is KJJROYBVVBJWBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32ClN5O4/c34-26-9-13-35-32-23(3-1-4-25(26)32)20-43-31-6-2-5-27(37-31)21-10-14-38(15-11-21)19-30-36-28-8-7-22(33(40)41)17-29(28)39(30)18-24-12-16-42-24/h1-9,13,17,21,24H,10-12,14-16,18-20H2,(H,40,41)/t24-/m0/s1.

What are the key properties of 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 598.10 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloroquinolin-8-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163230950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).