tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

C30H35FN6O3 — CID 167500627

About tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 167500627) has the molecular formula C30H35FN6O3 and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
• PubChem CID: 167500627
• Molecular Formula: C30H35FN6O3
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.28
• IUPAC Name: tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate
• SMILES: Cc1ccc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)ccc(C(=O)Nc3cc(F)c4nc(C)cn4c3)c2n1
• InChI: InChI=1S/C30H35FN6O3/c1-17-8-9-22-25(35-14-19(3)37(20(4)15-35)29(39)40-30(5,6)7)11-10-23(26(22)32-17)28(38)34-21-12-24(31)27-33-18(2)13-36(27)16-21/h8-13,16,19-20H,14-15H2,1-7H3,(H,34,38)/t19-,20+
• InChIKey: MMQCRMFFXWZUOP-BGYRXZFFSA-N
• XLogP: 5.72
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate (CID 167500627) is tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is Cc1ccc2c(N3C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C3)ccc(C(=O)Nc3cc(F)c4nc(C)cn4c3)c2n1.

What is the InChIKey of tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

The InChIKey is MMQCRMFFXWZUOP-BGYRXZFFSA-N. The full InChI is InChI=1S/C30H35FN6O3/c1-17-8-9-22-25(35-14-19(3)37(20(4)15-35)29(39)40-30(5,6)7)11-10-23(26(22)32-17)28(38)34-21-12-24(31)27-33-18(2)13-36(27)16-21/h8-13,16,19-20H,14-15H2,1-7H3,(H,34,38)/t19-,20+.

What are the key properties of tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate?

tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,6R)-4-[8-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methylquinolin-5-yl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).