2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C30H30Cl2N4O4 — CID 167388786

About 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388786) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388786
• Molecular Formula: C30H30Cl2N4O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5)c4Cl)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C30H30Cl2N4O4/c31-21-6-4-19(5-7-21)16-20-2-1-3-26(28(20)32)40-22-10-13-35(14-11-22)18-27-33-24-8-9-25(30(37)38)34-29(24)36(27)17-23-12-15-39-23/h1-9,22-23H,10-18H2,(H,37,38)/t23-/m0/s1
• InChIKey: XTTATFRKLFEIMH-QHCPKHFHSA-N
• XLogP: 5.86
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388786) is 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc(Cl)cc5)c4Cl)CC3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is XTTATFRKLFEIMH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c31-21-6-4-19(5-7-21)16-20-2-1-3-26(28(20)32)40-22-10-13-35(14-11-22)18-27-33-24-8-9-25(30(37)38)34-29(24)36(27)17-23-12-15-39-23/h1-9,22-23H,10-18H2,(H,37,38)/t23-/m0/s1.

What are the key properties of 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 581.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).