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

C36H47N7O3 — CID 144847138

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

tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane (PubChem CID 144847138) has the molecular formula C36H47N7O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane
• PubChem CID: 144847138
• Molecular Formula: C36H47N7O3
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.37
• IUPAC Name: tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane
• SMILES: CC.CC.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)cn1
• InChI: InChI=1S/C32H35N7O3.2C2H6/c1-32(2,3)42-31(41)38-22-8-9-23(38)14-24(13-22)39-29-25-12-19(6-11-27(25)34-17-28(29)37(5)30(39)40)20-7-10-26(33-15-20)21-16-35-36(4)18-21;2*1-2/h6-7,10-12,15-18,22-24H,8-9,13-14H2,1-5H3;2*1-2H3
• InChIKey: HZMQEDMILZORFW-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 100.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane (CID 144847138) is tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane.

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

The canonical SMILES for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane is CC.CC.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)cn1.

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

The InChIKey is HZMQEDMILZORFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3.2C2H6/c1-32(2,3)42-31(41)38-22-8-9-23(38)14-24(13-22)39-29-25-12-19(6-11-27(25)34-17-28(29)37(5)30(39)40)20-7-10-26(33-15-20)21-16-35-36(4)18-21;2*1-2/h6-7,10-12,15-18,22-24H,8-9,13-14H2,1-5H3;2*1-2H3.

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

tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane has a molecular weight of 625.82 g/mol, XLogP of 7.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;ethane is sourced from PubChem (CID 144847138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).