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

C31H43N5O7 — CID 68599976

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

butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68599976) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68599976
• Molecular Formula: C31H43N5O7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.32
• IUPAC Name: butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC(OCC)C3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C31H43N5O7/c1-4-6-16-42-31(40)35-14-12-34(13-15-35)28(37)19-32-30(39)26-18-27(24-10-9-22(3)17-25(24)33-26)43-21-29(38)36-11-7-8-23(20-36)41-5-2/h9-10,17-18,23H,4-8,11-16,19-21H2,1-3H3,(H,32,39)
• InChIKey: PJNUAPGZGDUWLY-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 130.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	2.76
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-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68599976) is butyl 4-[2-[[4-[2-(3-ethoxypiperidin-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-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCCC(OCC)C3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is PJNUAPGZGDUWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O7/c1-4-6-16-42-31(40)35-14-12-34(13-15-35)28(37)19-32-30(39)26-18-27(24-10-9-22(3)17-25(24)33-26)43-21-29(38)36-11-7-8-23(20-36)41-5-2/h9-10,17-18,23H,4-8,11-16,19-21H2,1-3H3,(H,32,39).

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

butyl 4-[2-[[4-[2-(3-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 597.71 g/mol, XLogP of 2.76, 11 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-ethoxypiperidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).