2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid

C25H28N2O4 — CID 177167586

IUPAC2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1
InChIInChI=1S/C25H28N2O4/c1-15-12-20(16(2)26-22-7-5-4-6-19(22)25(28)29)21-14-24(17(3)27-23(21)13-15)31-18-8-10-30-11-9-18/h4-7,12-14,16,18,26H,8-11H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyASFKAVGGYSYDNH-INIZCTEOSA-N
MW420.51 g/mol
LogP5.28
Rot. Bonds6

About 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid

2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid (PubChem CID 177167586) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
PubChem CID177167586
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@H](C)Nc2ccccc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1
InChIInChI=1S/C25H28N2O4/c1-15-12-20(16(2)26-22-7-5-4-6-19(22)25(28)29)21-14-24(17(3)27-23(21)13-15)31-18-8-10-30-11-9-18/h4-7,12-14,16,18,26H,8-11H2,1-3H3,(H,28,29)/t16-/m0/s1
InChIKeyASFKAVGGYSYDNH-INIZCTEOSA-N
XLogP5.28
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 177167505
2-[1-[3-(cyclopropylmethoxy)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167400
2-[[(1S)-1-[2-chloro-7-methyl-3-(oxan-4-yl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167676
2-[[(1R)-1-[7-methyl-3-(oxan-4-yl)-2-(trifluoromethyl)quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167449
2-[1-[2-(difluoromethyl)-7-methyl-3-(oxan-3-yl)quinolin-5-yl]ethylamino]benzoic acid
CID 177167349
2-[[(1S)-1-[2-cyclopropyl-7-methyl-3-[(3S)-oxan-3-yl]quinolin-5-yl]ethyl]amino]benzoic acid
CID 177167659
2-[[(1R)-1-[2-cyano-7-methyl-3-(oxan-4-yl)quinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172521554
2-[1-[3-(3-fluorophenyl)-2,7-dimethylquinolin-5-yl]ethylamino]benzoic acid
CID 177167296
2-[[(1R)-1-[2-(difluoromethyl)-7-methyl-3-pyridazin-4-ylquinolin-5-yl]ethyl]amino]benzoic acid
CID 177167473
2-[[(1S)-1-[2-cyano-7-methyl-3-[(3R)-oxolan-3-yl]quinolin-5-yl]ethyl]amino]benzamide
CID 177167376
2-[[(1R)-1-[3-cyano-6-methyl-2-(oxan-4-yl)quinolin-8-yl]ethyl]amino]benzoic acid
CID 171520467
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid (CID 177167586) is 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid is Cc1cc([C@H](C)Nc2ccccc2C(=O)O)c2cc(OC3CCOCC3)c(C)nc2c1.
What is the InChIKey of 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid?
The InChIKey is ASFKAVGGYSYDNH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15-12-20(16(2)26-22-7-5-4-6-19(22)25(28)29)21-14-24(17(3)27-23(21)13-15)31-18-8-10-30-11-9-18/h4-7,12-14,16,18,26H,8-11H2,1-3H3,(H,28,29)/t16-/m0/s1.
What are the key properties of 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid?
2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[2,7-dimethyl-3-(oxan-4-yloxy)quinolin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 177167586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).