[7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate

C32H40N4O4S — CID 89435526

About [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate

[7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate (PubChem CID 89435526) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate
• PubChem CID: 89435526
• Molecular Formula: C32H40N4O4S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.28
• IUPAC Name: [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate
• SMILES: O=C(OCOc1ccc2ccc(OCCCCN3CCN(c4cccc5c4CCS5)CC3)cc2n1)N1CCCCC1
• InChI: InChI=1S/C32H40N4O4S/c37-32(36-15-2-1-3-16-36)40-24-39-31-12-10-25-9-11-26(23-28(25)33-31)38-21-5-4-14-34-17-19-35(20-18-34)29-7-6-8-30-27(29)13-22-41-30/h6-12,23H,1-5,13-22,24H2
• InChIKey: UHVDKRGUDQMGGA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 67.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
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-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate?

The IUPAC name of [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate (CID 89435526) is [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate.

What is the SMILES notation for [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate?

The canonical SMILES for [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate is O=C(OCOc1ccc2ccc(OCCCCN3CCN(c4cccc5c4CCS5)CC3)cc2n1)N1CCCCC1.

What is the InChIKey of [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate?

The InChIKey is UHVDKRGUDQMGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c37-32(36-15-2-1-3-16-36)40-24-39-31-12-10-25-9-11-26(23-28(25)33-31)38-21-5-4-14-34-17-19-35(20-18-34)29-7-6-8-30-27(29)13-22-41-30/h6-12,23H,1-5,13-22,24H2.

What are the key properties of [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate?

[7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate has a molecular weight of 576.76 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dihydro-1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-yl]oxymethyl piperidine-1-carboxylate is sourced from PubChem (CID 89435526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).