7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one

C39H57N3O5S — CID 134395118

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one (PubChem CID 134395118) has the molecular formula C39H57N3O5S and a molecular weight of 679.97 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one
• PubChem CID: 134395118
• Molecular Formula: C39H57N3O5S
• Molecular Weight: 679.97 g/mol
• Exact Mass: 679.40
• IUPAC Name: 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one
• SMILES: CCCCCCCCCCOC(O)OCN1C(=O)CC(C)(C)c2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C39H57N3O5S/c1-4-5-6-7-8-9-10-12-26-46-38(44)47-30-42-35-28-31(17-18-33(35)39(2,3)29-37(42)43)45-25-13-11-20-40-21-23-41(24-22-40)34-15-14-16-36-32(34)19-27-48-36/h14-19,27-28,38,44H,4-13,20-26,29-30H2,1-3H3
• InChIKey: ZZXYCOVJLMFFCL-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 74.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.97
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one?

The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one (CID 134395118) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one.

What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one?

The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one is CCCCCCCCCCOC(O)OCN1C(=O)CC(C)(C)c2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one?

The InChIKey is ZZXYCOVJLMFFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N3O5S/c1-4-5-6-7-8-9-10-12-26-46-38(44)47-30-42-35-28-31(17-18-33(35)39(2,3)29-37(42)43)45-25-13-11-20-40-21-23-41(24-22-40)34-15-14-16-36-32(34)19-27-48-36/h14-19,27-28,38,44H,4-13,20-26,29-30H2,1-3H3.

What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one?

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-1-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one has a molecular weight of 679.97 g/mol, XLogP of 8.30, 20 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-[[decoxy(hydroxy)methoxy]methyl]-4,4-dimethyl-3H-quinolin-2-one is sourced from PubChem (CID 134395118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).