3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

C23H22N8O3S — CID 118101820

IUPAC3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-n5cncn5)nc4)ccc3ncc21
InChIInChI=1S/C23H22N8O3S/c1-28-20-11-25-19-5-3-15(16-4-6-21(26-10-16)30-14-24-13-27-30)9-18(19)22(20)31(23(28)32)17-7-8-29(12-17)35(2,33)34/h3-6,9-11,13-14,17H,7-8,12H2,1-2H3/t17-/m0/s1
InChIKeyXGYKGRZVQMASLA-KRWDZBQOSA-N
MW490.55 g/mol
LogP1.74
Rot. Bonds4

About 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one

3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 118101820) has the molecular formula C23H22N8O3S and a molecular weight of 490.55 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
PubChem CID118101820
Molecular FormulaC23H22N8O3S
Molecular Weight490.55 g/mol
Exact Mass490.15
IUPAC Name3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-n5cncn5)nc4)ccc3ncc21
InChIInChI=1S/C23H22N8O3S/c1-28-20-11-25-19-5-3-15(16-4-6-21(26-10-16)30-14-24-13-27-30)9-18(19)22(20)31(23(28)32)17-7-8-29(12-17)35(2,33)34/h3-6,9-11,13-14,17H,7-8,12H2,1-2H3/t17-/m0/s1
InChIKeyXGYKGRZVQMASLA-KRWDZBQOSA-N
XLogP1.74
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one (CID 118101820) is 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-n5cncn5)nc4)ccc3ncc21.
What is the InChIKey of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is XGYKGRZVQMASLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22N8O3S/c1-28-20-11-25-19-5-3-15(16-4-6-21(26-10-16)30-14-24-13-27-30)9-18(19)22(20)31(23(28)32)17-7-8-29(12-17)35(2,33)34/h3-6,9-11,13-14,17H,7-8,12H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one?
3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 490.55 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).