[1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium

C52H45Cl4N6O8+ — CID 163776298

About [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium

[1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium (PubChem CID 163776298) has the molecular formula C52H45Cl4N6O8+ and a molecular weight of 1023.78 g/mol. Its IUPAC name is [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium.

Molecular Properties

• Compound Name: [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium
• PubChem CID: 163776298
• Molecular Formula: C52H45Cl4N6O8+
• Molecular Weight: 1023.78 g/mol
• Exact Mass: 1021.20
• IUPAC Name: [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium
• SMILES: N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCCC([OH2+])C6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCCC(O)C2)c1
• InChI: InChI=1S/C52H44Cl4N6O8/c53-43-15-41(51(65)61-11-3-7-37(63)25-61)45(67-27-33-13-31(19-57)21-59-23-33)17-47(43)69-29-35-5-1-9-39(49(35)55)40-10-2-6-36(50(40)56)30-70-48-18-46(68-28-34-14-32(20-58)22-60-24-34)42(16-44(48)54)52(66)62-12-4-8-38(64)26-62/h1-2,5-6,9-10,13-18,21-24,37-38,63-64H,3-4,7-8,11-12,25-30H2/p+1
• InChIKey: MKTSITONPIDSRH-UHFFFAOYSA-O
• XLogP: 9.74
• TPSA: 194.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.78
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium?

The IUPAC name of [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium (CID 163776298) is [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium.

What is the SMILES notation for [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium?

The canonical SMILES for [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium is N#Cc1cncc(COc2cc(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCCC([OH2+])C6)cc5Cl)c4Cl)c3Cl)c(Cl)cc2C(=O)N2CCCC(O)C2)c1.

What is the InChIKey of [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium?

The InChIKey is MKTSITONPIDSRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H44Cl4N6O8/c53-43-15-41(51(65)61-11-3-7-37(63)25-61)45(67-27-33-13-31(19-57)21-59-23-33)17-47(43)69-29-35-5-1-9-39(49(35)55)40-10-2-6-36(50(40)56)30-70-48-18-46(68-28-34-14-32(20-58)22-60-24-34)42(16-44(48)54)52(66)62-12-4-8-38(64)26-62/h1-2,5-6,9-10,13-18,21-24,37-38,63-64H,3-4,7-8,11-12,25-30H2/p+1.

What are the key properties of [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium?

[1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium has a molecular weight of 1023.78 g/mol, XLogP of 9.74, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-chloro-4-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]benzoyl]piperidin-3-yl]oxidanium is sourced from PubChem (CID 163776298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).