2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C30H42ClN5O4 — CID 110081928

About 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 110081928) has the molecular formula C30H42ClN5O4 and a molecular weight of 572.15 g/mol. Its IUPAC name is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• PubChem CID: 110081928
• Molecular Formula: C30H42ClN5O4
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.29
• IUPAC Name: 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
• SMILES: Cc1cc(OCC2(CC(=O)N3CCC(O)CC3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)cc(C)c1Cl
• InChI: InChI=1S/C30H42ClN5O4/c1-22-14-26(15-23(2)28(22)31)39-21-30(16-27(38)35-10-6-25(37)7-11-35)20-34(12-13-40-30)19-24-17-32-29(33-18-24)36-8-4-3-5-9-36/h14-15,17-18,25,37H,3-13,16,19-21H2,1-2H3
• InChIKey: LDXDJAUALXASCG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The IUPAC name of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 110081928) is 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The canonical SMILES for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is Cc1cc(OCC2(CC(=O)N3CCC(O)CC3)CN(Cc3cnc(N4CCCCC4)nc3)CCO2)cc(C)c1Cl.

What is the InChIKey of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

The InChIKey is LDXDJAUALXASCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O4/c1-22-14-26(15-23(2)28(22)31)39-21-30(16-27(38)35-10-6-25(37)7-11-35)20-34(12-13-40-30)19-24-17-32-29(33-18-24)36-8-4-3-5-9-36/h14-15,17-18,25,37H,3-13,16,19-21H2,1-2H3.

What are the key properties of 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?

2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 572.15 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 110081928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).