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

C27H25N5O3S — CID 118101685

IUPAC3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-c5ccccc5)nc4)ccc3ncc21
InChIInChI=1S/C27H25N5O3S/c1-30-25-16-29-24-11-8-19(20-9-10-23(28-15-20)18-6-4-3-5-7-18)14-22(24)26(25)32(27(30)33)21-12-13-31(17-21)36(2,34)35/h3-11,14-16,21H,12-13,17H2,1-2H3/t21-/m0/s1
InChIKeyGYBYVSCYGPAFPU-NRFANRHFSA-N
MW499.60 g/mol
LogP3.82
Rot. Bonds4

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

3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one (PubChem CID 118101685) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one
PubChem CID118101685
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-c5ccccc5)nc4)ccc3ncc21
InChIInChI=1S/C27H25N5O3S/c1-30-25-16-29-24-11-8-19(20-9-10-23(28-15-20)18-6-4-3-5-7-18)14-22(24)26(25)32(27(30)33)21-12-13-31(17-21)36(2,34)35/h3-11,14-16,21H,12-13,17H2,1-2H3/t21-/m0/s1
InChIKeyGYBYVSCYGPAFPU-NRFANRHFSA-N
XLogP3.82
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one (CID 118101685) is 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-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-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n([C@H]2CCN(S(C)(=O)=O)C2)c2c3cc(-c4ccc(-c5ccccc5)nc4)ccc3ncc21.
What is the InChIKey of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one?
The InChIKey is GYBYVSCYGPAFPU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-30-25-16-29-24-11-8-19(20-9-10-23(28-15-20)18-6-4-3-5-7-18)14-22(24)26(25)32(27(30)33)21-12-13-31(17-21)36(2,34)35/h3-11,14-16,21H,12-13,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one?
3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one has a molecular weight of 499.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-8-(6-phenyl-3-pyridinyl)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 118101685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).