tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C30H36N6O5 — CID 175472206

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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 175472206) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 175472206
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• 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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COc1ccc(CCN2C(=O)CCN(c3cnc4c(C56CNCC(C5)N6C(=O)OC(C)(C)C)cccn34)C2=O)cc1
• InChI: InChI=1S/C30H36N6O5/c1-29(2,3)41-28(39)36-21-16-30(36,19-31-17-21)23-6-5-13-33-24(18-32-26(23)33)34-15-12-25(37)35(27(34)38)14-11-20-7-9-22(40-4)10-8-20/h5-10,13,18,21,31H,11-12,14-17,19H2,1-4H3
• InChIKey: IFHZQUPMQWHQLD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.55
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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 175472206) 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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COc1ccc(CCN2C(=O)CCN(c3cnc4c(C56CNCC(C5)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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is IFHZQUPMQWHQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-29(2,3)41-28(39)36-21-16-30(36,19-31-17-21)23-6-5-13-33-24(18-32-26(23)33)34-15-12-25(37)35(27(34)38)14-11-20-7-9-22(40-4)10-8-20/h5-10,13,18,21,31H,11-12,14-17,19H2,1-4H3.

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]-3,6-diazabicyclo[3.1.1]heptane-6-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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 3.55, 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]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 175472206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).