18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid

C43H63N3O4S — CID 71295568

About 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid

18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid (PubChem CID 71295568) has the molecular formula C43H63N3O4S and a molecular weight of 718.06 g/mol. Its IUPAC name is 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid.

Molecular Properties

• Compound Name: 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
• PubChem CID: 71295568
• Molecular Formula: C43H63N3O4S
• Molecular Weight: 718.06 g/mol
• Exact Mass: 717.45
• IUPAC Name: 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C43H63N3O4S/c47-42-25-23-36-22-24-37(50-33-17-16-27-44-29-31-45(32-30-44)39-19-18-20-41-38(39)26-34-51-41)35-40(36)46(42)28-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-43(48)49/h18-20,22,24,26,34-35H,1-17,21,23,25,27-33H2,(H,48,49)
• InChIKey: BCIDQUXMIGETRY-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.06
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid?

The IUPAC name of 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid (CID 71295568) is 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid.

What is the SMILES notation for 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid?

The canonical SMILES for 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid?

The InChIKey is BCIDQUXMIGETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N3O4S/c47-42-25-23-36-22-24-37(50-33-17-16-27-44-29-31-45(32-30-44)39-19-18-20-41-38(39)26-34-51-41)35-40(36)46(42)28-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-43(48)49/h18-20,22,24,26,34-35H,1-17,21,23,25,27-33H2,(H,48,49).

What are the key properties of 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid?

18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid has a molecular weight of 718.06 g/mol, XLogP of 10.49, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]octadecanoic acid is sourced from PubChem (CID 71295568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).