1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one

C32H37N5O4S — CID 89435583

About 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one

1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one (PubChem CID 89435583) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one.

Molecular Properties

• Compound Name: 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one
• PubChem CID: 89435583
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one
• SMILES: NCC(=O)N1CCCC1C(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21
• InChI: InChI=1S/C32H37N5O4S/c33-22-31(39)36-14-4-6-27(36)32(40)37-28-21-24(10-8-23(28)9-11-30(37)38)41-19-2-1-13-34-15-17-35(18-16-34)26-5-3-7-29-25(26)12-20-42-29/h3,5,7-12,20-21,27H,1-2,4,6,13-19,22,33H2
• InChIKey: GFDNIHSKNSYLEA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 101.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one?

The IUPAC name of 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one (CID 89435583) is 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one.

What is the SMILES notation for 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one?

The canonical SMILES for 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one is NCC(=O)N1CCCC1C(=O)n1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc21.

What is the InChIKey of 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one?

The InChIKey is GFDNIHSKNSYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c33-22-31(39)36-14-4-6-27(36)32(40)37-28-21-24(10-8-23(28)9-11-30(37)38)41-19-2-1-13-34-15-17-35(18-16-34)26-5-3-7-29-25(26)12-20-42-29/h3,5,7-12,20-21,27H,1-2,4,6,13-19,22,33H2.

What are the key properties of 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one?

1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one has a molecular weight of 587.75 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinolin-2-one is sourced from PubChem (CID 89435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).