4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid

C30H31N5O2 — CID 11352388

IUPAC4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid
SMILESCCCNc1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIInChI=1S/C30H31N5O2/c1-5-15-31-28-26(30(36)37)25(22-9-7-8-10-23(22)33-28)21-13-11-20(12-14-21)17-35-24(6-2)34-27-18(3)16-19(4)32-29(27)35/h7-14,16H,5-6,15,17H2,1-4H3,(H,31,33)(H,36,37)
InChIKeyFAXQYAWLPSPPSM-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.39
Rot. Bonds8

About 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid

4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid (PubChem CID 11352388) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid
PubChem CID11352388
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid
SMILESCCCNc1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIInChI=1S/C30H31N5O2/c1-5-15-31-28-26(30(36)37)25(22-9-7-8-10-23(22)33-28)21-13-11-20(12-14-21)17-35-24(6-2)34-27-18(3)16-19(4)32-29(27)35/h7-14,16H,5-6,15,17H2,1-4H3,(H,31,33)(H,36,37)
InChIKeyFAXQYAWLPSPPSM-UHFFFAOYSA-N
XLogP6.39
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid (CID 11352388) is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid is CCCNc1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O.
What is the InChIKey of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid?
The InChIKey is FAXQYAWLPSPPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-5-15-31-28-26(30(36)37)25(22-9-7-8-10-23(22)33-28)21-13-11-20(12-14-21)17-35-24(6-2)34-27-18(3)16-19(4)32-29(27)35/h7-14,16H,5-6,15,17H2,1-4H3,(H,31,33)(H,36,37).
What are the key properties of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid?
4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-(propylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 11352388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).