ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C27H36N4O7 — CID 68599543

About ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68599543) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68599543
• Molecular Formula: C27H36N4O7
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.26
• IUPAC Name: ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)CC1
• InChI: InChI=1S/C27H36N4O7/c1-6-37-26(36)31-13-11-30(12-14-31)25(35)20(9-10-23(33)38-27(3,4)5)29-24(34)21-16-22(32)18-15-17(2)7-8-19(18)28-21/h7-8,15-16,20H,6,9-14H2,1-5H3,(H,28,32)(H,29,34)
• InChIKey: LFLWOIUXAYIFPV-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 138.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68599543) is ethyl 4-[2-[(6-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 ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)CC1.

What is the InChIKey of ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is LFLWOIUXAYIFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-6-37-26(36)31-13-11-30(12-14-31)25(35)20(9-10-23(33)38-27(3,4)5)29-24(34)21-16-22(32)18-15-17(2)7-8-19(18)28-21/h7-8,15-16,20H,6,9-14H2,1-5H3,(H,28,32)(H,29,34).

What are the key properties of ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(6-methyl-4-oxo-1H-quinoline-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).