2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid

C35H31N3O5 — CID 20679019

IUPAC2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid
SMILESCC[C@H](NC(=O)c1c(OCCNC(=O)c2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H31N3O5/c1-2-28(23-13-5-3-6-14-23)38-34(40)30-27-19-11-12-20-29(27)37-31(24-15-7-4-8-16-24)32(30)43-22-21-36-33(39)25-17-9-10-18-26(25)35(41)42/h3-20,28H,2,21-22H2,1H3,(H,36,39)(H,38,40)(H,41,42)/t28-/m0/s1
InChIKeyIYHWNFDGXBJYNK-NDEPHWFRSA-N
MW573.65 g/mol
LogP6.29
Rot. Bonds11

About 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid

2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid (PubChem CID 20679019) has the molecular formula C35H31N3O5 and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid
PubChem CID20679019
Molecular FormulaC35H31N3O5
Molecular Weight573.65 g/mol
Exact Mass573.23
IUPAC Name2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid
SMILESCC[C@H](NC(=O)c1c(OCCNC(=O)c2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H31N3O5/c1-2-28(23-13-5-3-6-14-23)38-34(40)30-27-19-11-12-20-29(27)37-31(24-15-7-4-8-16-24)32(30)43-22-21-36-33(39)25-17-9-10-18-26(25)35(41)42/h3-20,28H,2,21-22H2,1H3,(H,36,39)(H,38,40)(H,41,42)/t28-/m0/s1
InChIKeyIYHWNFDGXBJYNK-NDEPHWFRSA-N
XLogP6.29
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 54177053
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(tritritiomethoxy)quinoline-4-carboxamide
CID 25261797
3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10762413
3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 70164268
3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
CID 174403514
3-(ethylsulfonylamino)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 23649246
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
N-[1-(3-hydroxy-2-pyridinyl)propyl]-3-methoxy-2-phenylquinoline-4-carboxamide
CID 140531572
3-[[2-(dimethylamino)acetyl]amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10600296
3-methoxy-N-[1-(2-oxo-1H-pyridin-3-yl)propyl]-2-phenylquinoline-4-carboxamide
CID 140531561
3-hydroxy-7-methoxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 127048298
3-[[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 91513705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid?
The IUPAC name of 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid (CID 20679019) is 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid is CC[C@H](NC(=O)c1c(OCCNC(=O)c2ccccc2C(=O)O)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid?
The InChIKey is IYHWNFDGXBJYNK-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H31N3O5/c1-2-28(23-13-5-3-6-14-23)38-34(40)30-27-19-11-12-20-29(27)37-31(24-15-7-4-8-16-24)32(30)43-22-21-36-33(39)25-17-9-10-18-26(25)35(41)42/h3-20,28H,2,21-22H2,1H3,(H,36,39)(H,38,40)(H,41,42)/t28-/m0/s1.
What are the key properties of 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid?
2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid has a molecular weight of 573.65 g/mol, XLogP of 6.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid is sourced from PubChem (CID 20679019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).