[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane

C₄₉H₅₀Cl₂N₆O₆ — CID 159513678

About [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane

[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane (PubChem CID 159513678) has the molecular formula C₄₉H₅₀Cl₂N₆O₆ and a molecular weight of 889.88 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane.

Molecular Properties

• Compound Name: [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
• PubChem CID: 159513678
• Molecular Formula: C₄₉H₅₀Cl₂N₆O₆
• Molecular Weight: 889.88 g/mol
• Exact Mass: 888.32
• IUPAC Name: [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane
• SMILES: C.CC(=O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.CC(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1
• InChI: InChI=1S/C24H24ClN3O3.C24H22ClN3O3.CH4/c2*1-15(29)23-12-16(4-7-27-23)18-10-19(14-26-13-18)21-3-2-17(11-22(21)25)24(31)28-8-5-20(30)6-9-28;/h2-4,7,10-15,20,29-30H,5-6,8-9H2,1H3;2-4,7,10-14,20,30H,5-6,8-9H2,1H3;1H4
• InChIKey: MAXKRBSRCZCNSQ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 169.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.88
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?

The IUPAC name of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane (CID 159513678) is [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane.

What is the SMILES notation for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?

The canonical SMILES for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane is C.CC(=O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.CC(O)c1cc(-c2cncc(-c3ccc(C(=O)N4CCC(O)CC4)cc3Cl)c2)ccn1.

What is the InChIKey of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?

The InChIKey is MAXKRBSRCZCNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3.C24H22ClN3O3.CH4/c2*1-15(29)23-12-16(4-7-27-23)18-10-19(14-26-13-18)21-3-2-17(11-22(21)25)24(31)28-8-5-20(30)6-9-28;/h2-4,7,10-15,20,29-30H,5-6,8-9H2,1H3;2-4,7,10-14,20,30H,5-6,8-9H2,1H3;1H4.

What are the key properties of [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane?

[3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane has a molecular weight of 889.88 g/mol, XLogP of 9.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-4-[5-[2-(1-hydroxyethyl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone;1-[4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]-3-pyridinyl]-2-pyridinyl]ethanone;methane is sourced from PubChem (CID 159513678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159513678 — identifiers, structure, computed properties (public domain)

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