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

C28H26N4O3 — CID 11155548

IUPAC4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(OC)nc3ccccc23)cc1
InChIInChI=1S/C28H26N4O3/c1-5-22-31-25-16(2)14-17(3)29-26(25)32(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)30-27(35-4)24(23)28(33)34/h6-14H,5,15H2,1-4H3,(H,33,34)
InChIKeyMWXBPNDPMNZJEQ-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.58
Rot. Bonds6

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

4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid (PubChem CID 11155548) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid
PubChem CID11155548
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(OC)nc3ccccc23)cc1
InChIInChI=1S/C28H26N4O3/c1-5-22-31-25-16(2)14-17(3)29-26(25)32(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)30-27(35-4)24(23)28(33)34/h6-14H,5,15H2,1-4H3,(H,33,34)
InChIKeyMWXBPNDPMNZJEQ-UHFFFAOYSA-N
XLogP5.58
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
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-methoxyquinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid (CID 11155548) is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-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-methoxyquinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(OC)nc3ccccc23)cc1.
What is the InChIKey of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid?
The InChIKey is MWXBPNDPMNZJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-5-22-31-25-16(2)14-17(3)29-26(25)32(22)15-18-10-12-19(13-11-18)23-20-8-6-7-9-21(20)30-27(35-4)24(23)28(33)34/h6-14H,5,15H2,1-4H3,(H,33,34).
What are the key properties of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid?
4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-methoxyquinoline-3-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 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-methoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 11155548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).