tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate

C29H35N7O4 — CID 155167778

About tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 155167778) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 155167778
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
• InChI: InChI=1S/C29H35N7O4/c1-29(2,3)40-28(39)35-12-6-4-8-22(35)17-30-15-20-10-11-24-32-21(19-34(24)18-20)16-31-27(38)23-14-26(37)36-13-7-5-9-25(36)33-23/h5,7,9-11,13-14,18-19,22,30H,4,6,8,12,15-17H2,1-3H3,(H,31,38)
• InChIKey: VBBJBRSQHXHSHU-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 122.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate (CID 155167778) is tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1.

What is the InChIKey of tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate?

The InChIKey is VBBJBRSQHXHSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-29(2,3)40-28(39)35-12-6-4-8-22(35)17-30-15-20-10-11-24-32-21(19-34(24)18-20)16-31-27(38)23-14-26(37)36-13-7-5-9-25(36)33-23/h5,7,9-11,13-14,18-19,22,30H,4,6,8,12,15-17H2,1-3H3,(H,31,38).

What are the key properties of tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate?

tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[2-[[(4-oxopyrido[1,2-a]pyrimidine-2-carbonyl)amino]methyl]imidazo[1,2-a]pyridin-6-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155167778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).