butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C32H40F2N6O7 — CID 68764971

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

butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68764971) has the molecular formula C32H40F2N6O7 and a molecular weight of 658.70 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68764971
• Molecular Formula: C32H40F2N6O7
• Molecular Weight: 658.70 g/mol
• Exact Mass: 658.29
• IUPAC Name: butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]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)N3CCCC3C(=O)NC3CC3(F)F)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C32H40F2N6O7/c1-3-4-14-46-31(45)39-12-10-38(11-13-39)27(41)18-35-29(43)23-16-25(21-8-7-20(2)15-22(21)36-23)47-19-28(42)40-9-5-6-24(40)30(44)37-26-17-32(26,33)34/h7-8,15-16,24,26H,3-6,9-14,17-19H2,1-2H3,(H,35,43)(H,37,44)
• InChIKey: SINZFBYIWYVAQB-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
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-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68764971) is butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]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-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]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)N3CCCC3C(=O)NC3CC3(F)F)c3ccc(C)cc3n2)CC1.

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

The InChIKey is SINZFBYIWYVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O7/c1-3-4-14-46-31(45)39-12-10-38(11-13-39)27(41)18-35-29(43)23-16-25(21-8-7-20(2)15-22(21)36-23)47-19-28(42)40-9-5-6-24(40)30(44)37-26-17-32(26,33)34/h7-8,15-16,24,26H,3-6,9-14,17-19H2,1-2H3,(H,35,43)(H,37,44).

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

butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 658.70 g/mol, XLogP of 2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68764971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).