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

C32H35N7O3 — CID 118101733

IUPACtert-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
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)cn1
InChIInChI=1S/C32H35N7O3/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/h6-7,10-12,15-18,22-24H,8-9,13-14H2,1-5H3
InChIKeyPYOFLKPKIRYENH-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.45
Rot. Bonds3

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

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 (PubChem CID 118101733) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 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.

Molecular Properties

Compound Nametert-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
PubChem CID118101733
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC Nametert-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
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4C(=O)OC(C)(C)C)c(=O)n5C)cn2)cn1
InChIInChI=1S/C32H35N7O3/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/h6-7,10-12,15-18,22-24H,8-9,13-14H2,1-5H3
InChIKeyPYOFLKPKIRYENH-UHFFFAOYSA-N
XLogP5.45
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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?
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 (CID 118101733) 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.
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?
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 is 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?
The InChIKey is PYOFLKPKIRYENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/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/h6-7,10-12,15-18,22-24H,8-9,13-14H2,1-5H3.
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?
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 has a molecular weight of 565.68 g/mol, XLogP of 5.45, 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 is sourced from PubChem (CID 118101733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).