3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C23H31N5O4S — CID 174212507

IUPAC3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCc1cc2c(c3nc(CCn4cccn4)n(C4CCS(O)(O)CC4)c13)CCC(C)N2C(=O)O
InChIInChI=1S/C23H31N5O4S/c1-15-14-19-18(5-4-16(2)27(19)23(29)30)21-22(15)28(17-7-12-33(31,32)13-8-17)20(25-21)6-11-26-10-3-9-24-26/h3,9-10,14,16-17,31-32H,4-8,11-13H2,1-2H3,(H,29,30)
InChIKeyYLGIDIVKPDRUQR-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.69
Rot. Bonds4

About 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174212507) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174212507
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESCc1cc2c(c3nc(CCn4cccn4)n(C4CCS(O)(O)CC4)c13)CCC(C)N2C(=O)O
InChIInChI=1S/C23H31N5O4S/c1-15-14-19-18(5-4-16(2)27(19)23(29)30)21-22(15)28(17-7-12-33(31,32)13-8-17)20(25-21)6-11-26-10-3-9-24-26/h3,9-10,14,16-17,31-32H,4-8,11-13H2,1-2H3,(H,29,30)
InChIKeyYLGIDIVKPDRUQR-UHFFFAOYSA-N
XLogP4.69
TPSA116.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174212507) is 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is Cc1cc2c(c3nc(CCn4cccn4)n(C4CCS(O)(O)CC4)c13)CCC(C)N2C(=O)O.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is YLGIDIVKPDRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15-14-19-18(5-4-16(2)27(19)23(29)30)21-22(15)28(17-7-12-33(31,32)13-8-17)20(25-21)6-11-26-10-3-9-24-26/h3,9-10,14,16-17,31-32H,4-8,11-13H2,1-2H3,(H,29,30).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 473.60 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-4,7-dimethyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174212507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).