tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate

C28H31N7O4 — CID 167500169

About tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate (PubChem CID 167500169) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
• PubChem CID: 167500169
• Molecular Formula: C28H31N7O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.24
• IUPAC Name: tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate
• SMILES: CC(=O)c1cc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccnnc23)cn2cc(C)nc12
• InChI: InChI=1S/C28H31N7O4/c1-17-15-35-16-19(14-22(18(2)36)25(35)30-17)31-26(37)21-6-7-23(20-8-9-29-32-24(20)21)33-10-12-34(13-11-33)27(38)39-28(3,4)5/h6-9,14-16H,10-13H2,1-5H3,(H,31,37)
• InChIKey: ZQFGCGRTHOSTFU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate (CID 167500169) is tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate is CC(=O)c1cc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccnnc23)cn2cc(C)nc12.

What is the InChIKey of tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate?

The InChIKey is ZQFGCGRTHOSTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-17-15-35-16-19(14-22(18(2)36)25(35)30-17)31-26(37)21-6-7-23(20-8-9-29-32-24(20)21)33-10-12-34(13-11-33)27(38)39-28(3,4)5/h6-9,14-16H,10-13H2,1-5H3,(H,31,37).

What are the key properties of tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-[(8-acetyl-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]cinnolin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167500169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).