ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate

C30H34N4O4 — CID 158220314

About ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate

ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate (PubChem CID 158220314) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate
• PubChem CID: 158220314
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1NCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1
• InChI: InChI=1S/C30H34N4O4/c1-5-37-27(35)17-24-10-6-7-12-26(24)32-19-22-16-25(28-31-13-14-34(28)20-22)23-11-8-9-21(15-23)18-33-29(36)38-30(2,3)4/h6-16,20,32H,5,17-19H2,1-4H3,(H,33,36)
• InChIKey: CSSZDQSVQSLSLV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate (CID 158220314) is ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate is CCOC(=O)Cc1ccccc1NCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2nccn2c1.

What is the InChIKey of ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate?

The InChIKey is CSSZDQSVQSLSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-5-37-27(35)17-24-10-6-7-12-26(24)32-19-22-16-25(28-31-13-14-34(28)20-22)23-11-8-9-21(15-23)18-33-29(36)38-30(2,3)4/h6-16,20,32H,5,17-19H2,1-4H3,(H,33,36).

What are the key properties of ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate?

ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate has a molecular weight of 514.63 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate is sourced from PubChem (CID 158220314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).