1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide

C46H47ClN14O6S2 — CID 161413723

IUPAC1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)Cl.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCN)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCNS(C)(=O)=O)c(=O)n5C)cn2)cn1
InChIInChI=1S/C23H23N7O3S.C22H21N7O.CH3ClO2S/c1-28-14-17(12-26-28)19-6-5-16(11-24-19)15-4-7-20-18(10-15)22-21(13-25-20)29(2)23(31)30(22)9-8-27-34(3,32)33;1-27-13-16(11-26-27)18-5-4-15(10-24-18)14-3-6-19-17(9-14)21-20(12-25-19)28(2)22(30)29(21)8-7-23;1-5(2,3)4/h4-7,10-14,27H,8-9H2,1-3H3;3-6,9-13H,7-8,23H2,1-2H3;1H3
InChIKeyVVUPJTGUYQMDAT-UHFFFAOYSA-N
MW991.56 g/mol
LogP4.39
Rot. Bonds10

About 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide

1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide (PubChem CID 161413723) has the molecular formula C46H47ClN14O6S2 and a molecular weight of 991.56 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide
PubChem CID161413723
Molecular FormulaC46H47ClN14O6S2
Molecular Weight991.56 g/mol
Exact Mass990.29
IUPAC Name1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)Cl.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCN)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCNS(C)(=O)=O)c(=O)n5C)cn2)cn1
InChIInChI=1S/C23H23N7O3S.C22H21N7O.CH3ClO2S/c1-28-14-17(12-26-28)19-6-5-16(11-24-19)15-4-7-20-18(10-15)22-21(13-25-20)29(2)23(31)30(22)9-8-27-34(3,32)33;1-27-13-16(11-26-27)18-5-4-15(10-24-18)14-3-6-19-17(9-14)21-20(12-25-19)28(2)22(30)29(21)8-7-23;1-5(2,3)4/h4-7,10-14,27H,8-9H2,1-3H3;3-6,9-13H,7-8,23H2,1-2H3;1H3
InChIKeyVVUPJTGUYQMDAT-UHFFFAOYSA-N
XLogP4.39
TPSA247.39 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide (CID 161413723) is 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide is CS(=O)(=O)Cl.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCN)c(=O)n5C)cn2)cn1.Cn1cc(-c2ccc(-c3ccc4ncc5c(c4c3)n(CCNS(C)(=O)=O)c(=O)n5C)cn2)cn1.
What is the InChIKey of 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide?
The InChIKey is VVUPJTGUYQMDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S.C22H21N7O.CH3ClO2S/c1-28-14-17(12-26-28)19-6-5-16(11-24-19)15-4-7-20-18(10-15)22-21(13-25-20)29(2)23(31)30(22)9-8-27-34(3,32)33;1-27-13-16(11-26-27)18-5-4-15(10-24-18)14-3-6-19-17(9-14)21-20(12-25-19)28(2)22(30)29(21)8-7-23;1-5(2,3)4/h4-7,10-14,27H,8-9H2,1-3H3;3-6,9-13H,7-8,23H2,1-2H3;1H3.
What are the key properties of 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide?
1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide has a molecular weight of 991.56 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one;methanesulfonyl chloride;N-[2-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 161413723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).