2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

C33H40N4O4S — CID 44535510

About 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide

2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (PubChem CID 44535510) has the molecular formula C33H40N4O4S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
• PubChem CID: 44535510
• Molecular Formula: C33H40N4O4S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.28
• IUPAC Name: 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5s4)N4CC(C)OC(C)C4)CC3)c2c1
• InChI: InChI=1S/C33H40N4O4S/c1-21-18-37(19-22(2)41-21)32(31-16-23-6-4-5-7-30(23)42-31)33(39)35-24-11-14-36(15-12-24)20-29(38)26-10-13-34-28-9-8-25(40-3)17-27(26)28/h4-10,13,16-17,21-22,24,29,32,38H,11-12,14-15,18-20H2,1-3H3,(H,35,39)/t21?,22?,29-,32?/m0/s1
• InChIKey: NSOPRCNUTOWNNJ-DSWBAFFESA-N
• XLogP: 4.92
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide (CID 44535510) is 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)C(c4cc5ccccc5s4)N4CC(C)OC(C)C4)CC3)c2c1.

What is the InChIKey of 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?

The InChIKey is NSOPRCNUTOWNNJ-DSWBAFFESA-N. The full InChI is InChI=1S/C33H40N4O4S/c1-21-18-37(19-22(2)41-21)32(31-16-23-6-4-5-7-30(23)42-31)33(39)35-24-11-14-36(15-12-24)20-29(38)26-10-13-34-28-9-8-25(40-3)17-27(26)28/h4-10,13,16-17,21-22,24,29,32,38H,11-12,14-15,18-20H2,1-3H3,(H,35,39)/t21?,22?,29-,32?/m0/s1.

What are the key properties of 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide?

2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide has a molecular weight of 588.77 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 44535510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).