N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide

C27H29N7O3S — CID 118101692

IUPACN-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCC(NS(C)(=O)=O)CC3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C27H29N7O3S/c1-32-16-19(14-30-32)23-10-5-18(13-28-23)17-4-11-24-22(12-17)26-25(15-29-24)33(2)27(35)34(26)21-8-6-20(7-9-21)31-38(3,36)37/h4-5,10-16,20-21,31H,6-9H2,1-3H3
InChIKeyLYFAZDMTFHLILE-UHFFFAOYSA-N
MW531.64 g/mol
LogP3.38
Rot. Bonds5

About N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide

N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide (PubChem CID 118101692) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide
PubChem CID118101692
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameN-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide
SMILESCn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCC(NS(C)(=O)=O)CC3)c(=O)n5C)cn2)cn1
InChIInChI=1S/C27H29N7O3S/c1-32-16-19(14-30-32)23-10-5-18(13-28-23)17-4-11-24-22(12-17)26-25(15-29-24)33(2)27(35)34(26)21-8-6-20(7-9-21)31-38(3,36)37/h4-5,10-16,20-21,31H,6-9H2,1-3H3
InChIKeyLYFAZDMTFHLILE-UHFFFAOYSA-N
XLogP3.38
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide (CID 118101692) is N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide is Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(C3CCC(NS(C)(=O)=O)CC3)c(=O)n5C)cn2)cn1.
What is the InChIKey of N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide?
The InChIKey is LYFAZDMTFHLILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-32-16-19(14-30-32)23-10-5-18(13-28-23)17-4-11-24-22(12-17)26-25(15-29-24)33(2)27(35)34(26)21-8-6-20(7-9-21)31-38(3,36)37/h4-5,10-16,20-21,31H,6-9H2,1-3H3.
What are the key properties of N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide?
N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide has a molecular weight of 531.64 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 118101692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).