3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid

C23H19N5O5 — CID 57336253

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)
InChIKeyHTIWSTZLJVBFSO-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.25
Rot. Bonds7

About 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid (PubChem CID 57336253) has the molecular formula C23H19N5O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
PubChem CID57336253
Molecular FormulaC23H19N5O5
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)
InChIKeyHTIWSTZLJVBFSO-UHFFFAOYSA-N
XLogP3.25
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid (CID 57336253) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid is COc1ncc(-c2ccc3c(Nc4cccc(C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is HTIWSTZLJVBFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 57336253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).