2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

C28H25ClN4O2 — CID 11443112

IUPAC2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(Cl)nc3ccccc23)cc1
InChIInChI=1S/C28H25ClN4O2/c1-4-7-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-5-6-9-21(20)31-26(29)24(23)28(34)35/h5-6,8-14H,4,7,15H2,1-3H3,(H,34,35)
InChIKeyCPPCOUAVKSXREI-UHFFFAOYSA-N
MW484.99 g/mol
LogP6.62
Rot. Bonds6

About 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (PubChem CID 11443112) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
PubChem CID11443112
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(Cl)nc3ccccc23)cc1
InChIInChI=1S/C28H25ClN4O2/c1-4-7-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-5-6-9-21(20)31-26(29)24(23)28(34)35/h5-6,8-14H,4,7,15H2,1-3H3,(H,34,35)
InChIKeyCPPCOUAVKSXREI-UHFFFAOYSA-N
XLogP6.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (CID 11443112) is 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(Cl)nc3ccccc23)cc1.
What is the InChIKey of 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The InChIKey is CPPCOUAVKSXREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c1-4-7-22-32-25-16(2)14-17(3)30-27(25)33(22)15-18-10-12-19(13-11-18)23-20-8-5-6-9-21(20)31-26(29)24(23)28(34)35/h5-6,8-14H,4,7,15H2,1-3H3,(H,34,35).
What are the key properties of 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid has a molecular weight of 484.99 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11443112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).