tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H34N8O3 — CID 118101778

About tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118101778) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 118101778
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)nn1
• InChI: InChI=1S/C31H34N8O3/c1-31(2,3)42-30(41)38-20-8-9-21(38)14-22(13-20)39-28-23-12-18(6-10-24(23)33-16-27(28)37(5)29(39)40)19-7-11-25(32-15-19)26-17-36(4)35-34-26/h6-7,10-12,15-17,20-22H,8-9,13-14H2,1-5H3
• InChIKey: CUNWOWNMIPNXJM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 112.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118101778) is tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)nn1.

What is the InChIKey of tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CUNWOWNMIPNXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-31(2,3)42-30(41)38-20-8-9-21(38)14-22(13-20)39-28-23-12-18(6-10-24(23)33-16-27(28)37(5)29(39)40)19-7-11-25(32-15-19)26-17-36(4)35-34-26/h6-7,10-12,15-17,20-22H,8-9,13-14H2,1-5H3.

What are the key properties of tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 566.67 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-methyl-8-[6-(1-methyltriazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118101778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).