2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid

C25H25N3O3 — CID 171520467

IUPAC2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)cc2c1
InChIInChI=1S/C25H25N3O3/c1-15-11-18-13-19(14-26)23(17-7-9-31-10-8-17)28-24(18)21(12-15)16(2)27-22-6-4-3-5-20(22)25(29)30/h3-6,11-13,16-17,27H,7-10H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyJPLMXFSZYRQROM-MRXNPFEDSA-N
MW415.49 g/mol
LogP5.18
Rot. Bonds5

About 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid (PubChem CID 171520467) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
PubChem CID171520467
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)cc2c1
InChIInChI=1S/C25H25N3O3/c1-15-11-18-13-19(14-26)23(17-7-9-31-10-8-17)28-24(18)21(12-15)16(2)27-22-6-4-3-5-20(22)25(29)30/h3-6,11-13,16-17,27H,7-10H2,1-2H3,(H,29,30)/t16-/m1/s1
InChIKeyJPLMXFSZYRQROM-MRXNPFEDSA-N
XLogP5.18
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[[(1R)-1-(2-cyano-7-methyl-3-piperidin-4-ylquinoxalin-5-yl)ethyl]amino]benzoic acid
CID 172521331
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[[(1R)-1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethyl]amino]benzoic acid
CID 175992682
2-[1-(4-cyano-6-methyl-2-piperidin-1-ylquinolin-8-yl)ethylamino]benzoic acid
CID 175992760
2-[[(1R)-1-[2-cyano-7-methyl-3-(1-methyl-2-oxopiperidin-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521720
2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971684
2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971296
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167586
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)-6-methylquinolin-8-yl]ethyl]amino]benzoic acid
CID 170174031

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid (CID 171520467) is 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CCOCC3)c(C#N)cc2c1.
What is the InChIKey of 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid?
The InChIKey is JPLMXFSZYRQROM-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-15-11-18-13-19(14-26)23(17-7-9-31-10-8-17)28-24(18)21(12-15)16(2)27-22-6-4-3-5-20(22)25(29)30/h3-6,11-13,16-17,27H,7-10H2,1-2H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid has a molecular weight of 415.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 171520467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).