7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one

C38H40N4O4S — CID 171381227

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one (PubChem CID 171381227) has the molecular formula C38H40N4O4S and a molecular weight of 656.88 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
• PubChem CID: 171381227
• Molecular Formula: C38H40N4O4S
• Molecular Weight: 656.88 g/mol
• Exact Mass: 656.33
• IUPAC Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one
• SMILES: [2H]C([2H])(Oc1ccc2ccc(=O)[nH]c2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C38H40N4O4S/c43-37-14-10-28-8-12-30(26-33(28)39-37)45-24-4-2-18-42-35-27-31(13-9-29(35)11-15-38(42)44)46-23-3-1-17-40-19-21-41(22-20-40)34-6-5-7-36-32(34)16-25-47-36/h5-16,25-27H,1-4,17-24H2,(H,39,43)/i2D2,4D2,18D2,24D2
• InChIKey: ASMZGKYPXIZKIZ-ZBRIVUHXSA-N
• XLogP: 6.90
• TPSA: 79.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
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 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one?

The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one (CID 171381227) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one.

What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one?

The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one is [2H]C([2H])(Oc1ccc2ccc(=O)[nH]c2c1)C([2H])([2H])C([2H])([2H])C([2H])([2H])n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one?

The InChIKey is ASMZGKYPXIZKIZ-ZBRIVUHXSA-N. The full InChI is InChI=1S/C38H40N4O4S/c43-37-14-10-28-8-12-30(26-33(28)39-37)45-24-4-2-18-42-35-27-31(13-9-29(35)11-15-38(42)44)46-23-3-1-17-40-19-21-41(22-20-40)34-6-5-7-36-32(34)16-25-47-36/h5-16,25-27H,1-4,17-24H2,(H,39,43)/i2D2,4D2,18D2,24D2.

What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one?

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one has a molecular weight of 656.88 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[1,1,2,2,3,3,4,4-octadeuterio-4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]quinolin-2-one is sourced from PubChem (CID 171381227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).