2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid

C25H26N4O2 — CID 175992682

IUPAC2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(C#N)c2c1
InChIInChI=1S/C25H26N4O2/c1-16-12-20(17(2)27-22-9-5-4-8-19(22)25(30)31)24-21(13-16)18(15-26)14-23(28-24)29-10-6-3-7-11-29/h4-5,8-9,12-14,17,27H,3,6-7,10-11H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyLDUNULJYYMGLOI-QGZVFWFLSA-N
MW414.51 g/mol
LogP5.28
Rot. Bonds5

About 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid

2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid (PubChem CID 175992682) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
PubChem CID175992682
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(C#N)c2c1
InChIInChI=1S/C25H26N4O2/c1-16-12-20(17(2)27-22-9-5-4-8-19(22)25(30)31)24-21(13-16)18(15-26)14-23(28-24)29-10-6-3-7-11-29/h4-5,8-9,12-14,17,27H,3,6-7,10-11H2,1-2H3,(H,30,31)/t17-/m1/s1
InChIKeyLDUNULJYYMGLOI-QGZVFWFLSA-N
XLogP5.28
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethylamino]benzoic acid
CID 175992760
2-[[(1R)-1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethyl]amino]benzoic acid
CID 175992727
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-4-fluoro-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174026
2-[1-[3-(4,4-dimethylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethylamino]benzoic acid
CID 170173709
2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
CID 171520467
2-[[(1R)-1-[2-(azepan-1-yl)-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970954
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174031
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
2-[[(1S)-1-[2-cyano-3-(4,4-difluoropiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521608
2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
2-[[(1R)-1-[2-cyano-3-(4-cyano-4-methylpiperidin-1-yl)-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521492
3-[1-(6-chloro-4-cyano-2-morpholin-4-ylquinolin-8-yl)ethylamino]pyridine-4-carboxylic acid
CID 175992718

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid (CID 175992682) is 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCCCC3)cc(C#N)c2c1.
What is the InChIKey of 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid?
The InChIKey is LDUNULJYYMGLOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16-12-20(17(2)27-22-9-5-4-8-19(22)25(30)31)24-21(13-16)18(15-26)14-23(28-24)29-10-6-3-7-11-29/h4-5,8-9,12-14,17,27H,3,6-7,10-11H2,1-2H3,(H,30,31)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 175992682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).