4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid

C29H22N4O3 — CID 157295084

IUPAC4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C29H22N4O3/c34-28(33-24-6-1-19(2-7-24)17-20-11-14-30-15-12-20)21-3-8-23(9-4-21)32-27-13-16-31-26-10-5-22(29(35)36)18-25(26)27/h1-16,18H,17H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyRJHZKGOPGGPZIZ-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.91
Rot. Bonds7

About 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid

4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid (PubChem CID 157295084) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
PubChem CID157295084
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C29H22N4O3/c34-28(33-24-6-1-19(2-7-24)17-20-11-14-30-15-12-20)21-3-8-23(9-4-21)32-27-13-16-31-26-10-5-22(29(35)36)18-25(26)27/h1-16,18H,17H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyRJHZKGOPGGPZIZ-UHFFFAOYSA-N
XLogP5.91
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide
CID 158257915
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]benzamide
CID 142700397
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
4-[4-(pyridin-4-ylmethyl)anilino]benzoic acid
CID 110452968
4-[(6-fluoroquinolin-4-yl)amino]-N-[6-(pyridin-4-ylamino)-3-pyridinyl]benzamide
CID 157044112
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207
N-(3-anilinophenyl)-4-(pyridin-4-ylmethyl)benzamide
CID 168823701
4-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-fluoroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-isocyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide;4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 160963427

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid?
The IUPAC name of 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid (CID 157295084) is 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid is O=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Cc5ccncc5)cc4)cc3)c2c1.
What is the InChIKey of 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid?
The InChIKey is RJHZKGOPGGPZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-28(33-24-6-1-19(2-7-24)17-20-11-14-30-15-12-20)21-3-8-23(9-4-21)32-27-13-16-31-26-10-5-22(29(35)36)18-25(26)27/h1-16,18H,17H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid?
4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylic acid is sourced from PubChem (CID 157295084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).