(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C23H28N4O5S — CID 174208104

IUPAC(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(CCn2ccccc2=O)n3CCCS(C)(=O)=O)N1C(=O)O
InChIInChI=1S/C23H28N4O5S/c1-16-7-8-17-18(27(16)23(29)30)9-10-19-22(17)24-20(26(19)13-5-15-33(2,31)32)11-14-25-12-4-3-6-21(25)28/h3-4,6,9-10,12,16H,5,7-8,11,13-15H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyKRPSDLHFAIAHIM-INIZCTEOSA-N
MW472.57 g/mol
LogP2.69
Rot. Bonds7

About (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174208104) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174208104
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(CCn2ccccc2=O)n3CCCS(C)(=O)=O)N1C(=O)O
InChIInChI=1S/C23H28N4O5S/c1-16-7-8-17-18(27(16)23(29)30)9-10-19-22(17)24-20(26(19)13-5-15-33(2,31)32)11-14-25-12-4-3-6-21(25)28/h3-4,6,9-10,12,16H,5,7-8,11,13-15H2,1-2H3,(H,29,30)/t16-/m0/s1
InChIKeyKRPSDLHFAIAHIM-INIZCTEOSA-N
XLogP2.69
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174208104) is (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(CCn2ccccc2=O)n3CCCS(C)(=O)=O)N1C(=O)O.
What is the InChIKey of (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is KRPSDLHFAIAHIM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-16-7-8-17-18(27(16)23(29)30)9-10-19-22(17)24-20(26(19)13-5-15-33(2,31)32)11-14-25-12-4-3-6-21(25)28/h3-4,6,9-10,12,16H,5,7-8,11,13-15H2,1-2H3,(H,29,30)/t16-/m0/s1.
What are the key properties of (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 472.57 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-3-(3-methylsulfonylpropyl)-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).