tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C31H38N6O5 — CID 175472205

About tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175472205) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175472205
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1ccc(CCN2C(=O)CCN(c3cnc4c(C56CCC(CNC5)N6C(=O)OC(C)(C)C)cccn34)C2=O)cc1
• InChI: InChI=1S/C31H38N6O5/c1-30(2,3)42-29(40)37-22-11-14-31(37,20-32-18-22)24-6-5-15-34-25(19-33-27(24)34)35-17-13-26(38)36(28(35)39)16-12-21-7-9-23(41-4)10-8-21/h5-10,15,19,22,32H,11-14,16-18,20H2,1-4H3
• InChIKey: JPDQTDBXVQCOBF-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175472205) is tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(CCN2C(=O)CCN(c3cnc4c(C56CCC(CNC5)N6C(=O)OC(C)(C)C)cccn34)C2=O)cc1.

What is the InChIKey of tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JPDQTDBXVQCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-30(2,3)42-29(40)37-22-11-14-31(37,20-32-18-22)24-6-5-15-34-25(19-33-27(24)34)35-17-13-26(38)36(28(35)39)16-12-21-7-9-23(41-4)10-8-21/h5-10,15,19,22,32H,11-14,16-18,20H2,1-4H3.

What are the key properties of tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175472205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).