3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one

C28H29N7O3S — CID 118101737

IUPAC3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4S(C)(=O)=O)c(=O)n5C)cn2)cn1
InChIInChI=1S/C28H29N7O3S/c1-32-16-19(14-31-32)24-8-5-18(13-29-24)17-4-9-25-23(10-17)27-26(15-30-25)33(2)28(36)34(27)22-11-20-6-7-21(12-22)35(20)39(3,37)38/h4-5,8-10,13-16,20-22H,6-7,11-12H2,1-3H3
InChIKeyROQAOXLNQMTAGN-UHFFFAOYSA-N
MW543.65 g/mol
LogP3.48
Rot. Bonds4

About 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one

3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one (PubChem CID 118101737) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one
PubChem CID118101737
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4S(C)(=O)=O)c(=O)n5C)cn2)cn1
InChIInChI=1S/C28H29N7O3S/c1-32-16-19(14-31-32)24-8-5-18(13-29-24)17-4-9-25-23(10-17)27-26(15-30-25)33(2)28(36)34(27)22-11-20-6-7-21(12-22)35(20)39(3,37)38/h4-5,8-10,13-16,20-22H,6-7,11-12H2,1-3H3
InChIKeyROQAOXLNQMTAGN-UHFFFAOYSA-N
XLogP3.48
TPSA107.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one (CID 118101737) is 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CC4CCC(C3)N4S(C)(=O)=O)c(=O)n5C)cn2)cn1.
What is the InChIKey of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is ROQAOXLNQMTAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-32-16-19(14-31-32)24-8-5-18(13-29-24)17-4-9-25-23(10-17)27-26(15-30-25)33(2)28(36)34(27)22-11-20-6-7-21(12-22)35(20)39(3,37)38/h4-5,8-10,13-16,20-22H,6-7,11-12H2,1-3H3.
What are the key properties of 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one?
3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 543.65 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).