2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid

C28H26N4O2 — CID 11328411

IUPAC2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(CC(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C28H26N4O2/c1-4-24-31-27-17(2)13-18(3)30-28(27)32(24)16-19-9-11-20(12-10-19)26-21(14-25(33)34)15-29-23-8-6-5-7-22(23)26/h5-13,15H,4,14,16H2,1-3H3,(H,33,34)
InChIKeySVKRPTWETITCKK-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.50
Rot. Bonds6

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

2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid (PubChem CID 11328411) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid
PubChem CID11328411
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(CC(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C28H26N4O2/c1-4-24-31-27-17(2)13-18(3)30-28(27)32(24)16-19-9-11-20(12-10-19)26-21(14-25(33)34)15-29-23-8-6-5-7-22(23)26/h5-13,15H,4,14,16H2,1-3H3,(H,33,34)
InChIKeySVKRPTWETITCKK-UHFFFAOYSA-N
XLogP5.50
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid (CID 11328411) is 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(CC(=O)O)cnc3ccccc23)cc1.
What is the InChIKey of 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid?
The InChIKey is SVKRPTWETITCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-4-24-31-27-17(2)13-18(3)30-28(27)32(24)16-19-9-11-20(12-10-19)26-21(14-25(33)34)15-29-23-8-6-5-7-22(23)26/h5-13,15H,4,14,16H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid?
2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinolin-3-yl]acetic acid is sourced from PubChem (CID 11328411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).