ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate

C26H26ClF2N5O3 — CID 58874366

About ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate

ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate (PubChem CID 58874366) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate
• PubChem CID: 58874366
• Molecular Formula: C26H26ClF2N5O3
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.17
• IUPAC Name: ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate
• SMILES: CCOC(=O)c1c(F)cc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1F
• InChI: InChI=1S/C26H26ClF2N5O3/c1-3-37-25(36)19-18(28)11-16-21-23(24(35)32(2)22(16)20(19)29)34(12-14-7-4-5-9-17(14)27)26(31-21)33-10-6-8-15(30)13-33/h4-5,7,9,11,15H,3,6,8,10,12-13,30H2,1-2H3/t15-/m1/s1
• InChIKey: HLNFFSOZHCMLPK-OAHLLOKOSA-N
• XLogP: 3.97
• TPSA: 95.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate?

The IUPAC name of ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate (CID 58874366) is ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate.

What is the SMILES notation for ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate?

The canonical SMILES for ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate is CCOC(=O)c1c(F)cc2c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1F.

What is the InChIKey of ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate?

The InChIKey is HLNFFSOZHCMLPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-3-37-25(36)19-18(28)11-16-21-23(24(35)32(2)22(16)20(19)29)34(12-14-7-4-5-9-17(14)27)26(31-21)33-10-6-8-15(30)13-33/h4-5,7,9,11,15H,3,6,8,10,12-13,30H2,1-2H3/t15-/m1/s1.

What are the key properties of ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate?

ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate has a molecular weight of 529.98 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-6,8-difluoro-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylate is sourced from PubChem (CID 58874366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).