tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate

C28H34N4O6 — CID 67664731

About tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 67664731) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 67664731
• Molecular Formula: C28H34N4O6
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.25
• IUPAC Name: tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate
• SMILES: COC(=O)CN1C(=O)C(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)Cc2ccccc21
• InChI: InChI=1S/C28H34N4O6/c1-28(2,3)38-27(36)31-15-13-30(14-16-31)21-11-9-19(10-12-21)25(34)29-22-17-20-7-5-6-8-23(20)32(26(22)35)18-24(33)37-4/h5-12,22H,13-18H2,1-4H3,(H,29,34)
• InChIKey: IKNBQBHTLNJTNE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 67664731) is tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate is COC(=O)CN1C(=O)C(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)Cc2ccccc21.

What is the InChIKey of tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

The InChIKey is IKNBQBHTLNJTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-28(2,3)38-27(36)31-15-13-30(14-16-31)21-11-9-19(10-12-21)25(34)29-22-17-20-7-5-6-8-23(20)32(26(22)35)18-24(33)37-4/h5-12,22H,13-18H2,1-4H3,(H,29,34).

What are the key properties of tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 522.60 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2-methoxy-2-oxoethyl)-2-oxo-3,4-dihydroquinolin-3-yl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67664731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).