butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C31H42N6O7 — CID 68599753

About butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68599753) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68599753
• Molecular Formula: C31H42N6O7
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.31
• IUPAC Name: butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC(N(C)C(C)=O)C3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C31H42N6O7/c1-5-6-15-43-31(42)36-13-11-35(12-14-36)28(39)18-32-30(41)26-17-27(24-8-7-21(2)16-25(24)33-26)44-20-29(40)37-10-9-23(19-37)34(4)22(3)38/h7-8,16-17,23H,5-6,9-15,18-20H2,1-4H3,(H,32,41)
• InChIKey: KSKVBGOOGNGDHL-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 141.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	1.81
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 butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68599753) is butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC(N(C)C(C)=O)C3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is KSKVBGOOGNGDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-5-6-15-43-31(42)36-13-11-35(12-14-36)28(39)18-32-30(41)26-17-27(24-8-7-21(2)16-25(24)33-26)44-20-29(40)37-10-9-23(19-37)34(4)22(3)38/h7-8,16-17,23H,5-6,9-15,18-20H2,1-4H3,(H,32,41).

What are the key properties of butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).