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

C29H29N5O2 — CID 11442998

IUPAC2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N(C)C)nc3ccccc23)cc1
InChIInChI=1S/C29H29N5O2/c1-6-23-32-26-17(2)15-18(3)30-28(26)34(23)16-19-11-13-20(14-12-19)24-21-9-7-8-10-22(21)31-27(33(4)5)25(24)29(35)36/h7-15H,6,16H2,1-5H3,(H,35,36)
InChIKeyCURMEZDKTSBASE-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.64
Rot. Bonds6

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

2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (PubChem CID 11442998) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
PubChem CID11442998
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N(C)C)nc3ccccc23)cc1
InChIInChI=1S/C29H29N5O2/c1-6-23-32-26-17(2)15-18(3)30-28(26)34(23)16-19-11-13-20(14-12-19)24-21-9-7-8-10-22(21)31-27(33(4)5)25(24)29(35)36/h7-15H,6,16H2,1-5H3,(H,35,36)
InChIKeyCURMEZDKTSBASE-UHFFFAOYSA-N
XLogP5.64
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (CID 11442998) is 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(N(C)C)nc3ccccc23)cc1.
What is the InChIKey of 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The InChIKey is CURMEZDKTSBASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-6-23-32-26-17(2)15-18(3)30-28(26)34(23)16-19-11-13-20(14-12-19)24-21-9-7-8-10-22(21)31-27(33(4)5)25(24)29(35)36/h7-15H,6,16H2,1-5H3,(H,35,36).
What are the key properties of 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid has a molecular weight of 479.58 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11442998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).