butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C29H40N4O7 — CID 68601700

About butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68601700) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68601700
• Molecular Formula: C29H40N4O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)c3ccc(C)cc3[nH]2)CC1
• InChI: InChI=1S/C29H40N4O7/c1-6-7-16-39-28(38)33-14-12-32(13-15-33)27(37)21(10-11-25(35)40-29(3,4)5)31-26(36)23-18-24(34)20-9-8-19(2)17-22(20)30-23/h8-9,17-18,21H,6-7,10-16H2,1-5H3,(H,30,34)(H,31,36)
• InChIKey: NSMGPTFFNPPXMB-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68601700) is butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)c3ccc(C)cc3[nH]2)CC1.

What is the InChIKey of butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is NSMGPTFFNPPXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-6-7-16-39-28(38)33-14-12-32(13-15-33)27(37)21(10-11-25(35)40-29(3,4)5)31-26(36)23-18-24(34)20-9-8-19(2)17-22(20)30-23/h8-9,17-18,21H,6-7,10-16H2,1-5H3,(H,30,34)(H,31,36).

What are the key properties of butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 556.66 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[(7-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).