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

C33H37N5O2 — CID 11785963

IUPAC2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCN(CCC)c1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIInChI=1S/C33H37N5O2/c1-6-17-37(18-7-2)31-29(33(39)40)28(25-11-9-10-12-26(25)35-31)24-15-13-23(14-16-24)20-38-27(8-3)36-30-21(4)19-22(5)34-32(30)38/h9-16,19H,6-8,17-18,20H2,1-5H3,(H,39,40)
InChIKeyUHLUJKTZAHNPOH-UHFFFAOYSA-N
MW535.69 g/mol
LogP7.20
Rot. Bonds10

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

2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (PubChem CID 11785963) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
PubChem CID11785963
Molecular FormulaC33H37N5O2
Molecular Weight535.69 g/mol
Exact Mass535.29
IUPAC Name2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCN(CCC)c1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O
InChIInChI=1S/C33H37N5O2/c1-6-17-37(18-7-2)31-29(33(39)40)28(25-11-9-10-12-26(25)35-31)24-15-13-23(14-16-24)20-38-27(8-3)36-30-21(4)19-22(5)34-32(30)38/h9-16,19H,6-8,17-18,20H2,1-5H3,(H,39,40)
InChIKeyUHLUJKTZAHNPOH-UHFFFAOYSA-N
XLogP7.20
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (CID 11785963) is 2-(dipropylamino)-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-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is CCCN(CCC)c1nc2ccccc2c(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c1C(=O)O.
What is the InChIKey of 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The InChIKey is UHLUJKTZAHNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-6-17-37(18-7-2)31-29(33(39)40)28(25-11-9-10-12-26(25)35-31)24-15-13-23(14-16-24)20-38-27(8-3)36-30-21(4)19-22(5)34-32(30)38/h9-16,19H,6-8,17-18,20H2,1-5H3,(H,39,40).
What are the key properties of 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid has a molecular weight of 535.69 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11785963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).