4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine

C26H37N5O4S — CID 59158822

About 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine

4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine (PubChem CID 59158822) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine
• PubChem CID: 59158822
• Molecular Formula: C26H37N5O4S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.26
• IUPAC Name: 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine
• SMILES: CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ncc(N5CCOCC5)cn4)CC3)ccc2C1
• InChI: InChI=1S/C26H37N5O4S/c1-36(32,33)31-11-8-22-17-25(5-4-23(22)20-31)35-14-2-3-21-6-9-30(10-7-21)26-27-18-24(19-28-26)29-12-15-34-16-13-29/h4-5,17-19,21H,2-3,6-16,20H2,1H3
• InChIKey: POAIQQXQTAPFRY-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 88.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine?

The IUPAC name of 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine (CID 59158822) is 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine.

What is the SMILES notation for 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine?

The canonical SMILES for 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine is CS(=O)(=O)N1CCc2cc(OCCCC3CCN(c4ncc(N5CCOCC5)cn4)CC3)ccc2C1.

What is the InChIKey of 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine?

The InChIKey is POAIQQXQTAPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-36(32,33)31-11-8-22-17-25(5-4-23(22)20-31)35-14-2-3-21-6-9-30(10-7-21)26-27-18-24(19-28-26)29-12-15-34-16-13-29/h4-5,17-19,21H,2-3,6-16,20H2,1H3.

What are the key properties of 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine?

4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine has a molecular weight of 515.68 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]piperidin-1-yl]pyrimidin-5-yl]morpholine is sourced from PubChem (CID 59158822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).