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

C33H41N7O7 — CID 68736493

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

butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68736493) has the molecular formula C33H41N7O7 and a molecular weight of 647.73 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68736493
• Molecular Formula: C33H41N7O7
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.31
• IUPAC Name: butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)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)N3CC(C#N)CC3C(=O)NC3CC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C33H41N7O7/c1-3-4-13-46-33(45)39-11-9-38(10-12-39)29(41)18-35-31(43)26-16-28(24-8-5-21(2)14-25(24)37-26)47-20-30(42)40-19-22(17-34)15-27(40)32(44)36-23-6-7-23/h5,8,14,16,22-23,27H,3-4,6-7,9-13,15,18-20H2,1-2H3,(H,35,43)(H,36,44)
• InChIKey: OPQQMAKJHNYBGT-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 174.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
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 butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68736493) is butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)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-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)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)N3CC(C#N)CC3C(=O)NC3CC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is OPQQMAKJHNYBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O7/c1-3-4-13-46-33(45)39-11-9-38(10-12-39)29(41)18-35-31(43)26-16-28(24-8-5-21(2)14-25(24)37-26)47-20-30(42)40-19-22(17-34)15-27(40)32(44)36-23-6-7-23/h5,8,14,16,22-23,27H,3-4,6-7,9-13,15,18-20H2,1-2H3,(H,35,43)(H,36,44).

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

butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 647.73 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[4-cyano-2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68736493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).