3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C35H34N4O3 — CID 54177053

IUPAC3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(OCCNC(=O)C(N)c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H34N4O3/c1-2-28(24-14-6-3-7-15-24)39-34(40)30-27-20-12-13-21-29(27)38-32(26-18-10-5-11-19-26)33(30)42-23-22-37-35(41)31(36)25-16-8-4-9-17-25/h3-21,28,31H,2,22-23,36H2,1H3,(H,37,41)(H,39,40)/t28-,31?/m0/s1
InChIKeyOZCZKNAJVBODTD-NPHAVVRNSA-N
MW558.68 g/mol
LogP5.98
Rot. Bonds11

About 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 54177053) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID54177053
Molecular FormulaC35H34N4O3
Molecular Weight558.68 g/mol
Exact Mass558.26
IUPAC Name3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(OCCNC(=O)C(N)c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C35H34N4O3/c1-2-28(24-14-6-3-7-15-24)39-34(40)30-27-20-12-13-21-29(27)38-32(26-18-10-5-11-19-26)33(30)42-23-22-37-35(41)31(36)25-16-8-4-9-17-25/h3-21,28,31H,2,22-23,36H2,1H3,(H,37,41)(H,39,40)/t28-,31?/m0/s1
InChIKeyOZCZKNAJVBODTD-NPHAVVRNSA-N
XLogP5.98
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid
CID 20679019
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-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
CID 174403514
3-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 70164268
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
3-(ethylsulfonylamino)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 23649246
3-[[2-(dimethylamino)acetyl]amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10600296
3-hydroxy-7-methoxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 127048298
N-[1-(3-hydroxy-2-pyridinyl)propyl]-3-methoxy-2-phenylquinoline-4-carboxamide
CID 140531572
3-methoxy-N-[1-(2-oxo-1H-pyridin-3-yl)propyl]-2-phenylquinoline-4-carboxamide
CID 140531561
3-amino-N-[1-(3-hydroxy-2-pyridinyl)propyl]-2-phenylquinoline-4-carboxamide
CID 140531563

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 54177053) is 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(OCCNC(=O)C(N)c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is OZCZKNAJVBODTD-NPHAVVRNSA-N. The full InChI is InChI=1S/C35H34N4O3/c1-2-28(24-14-6-3-7-15-24)39-34(40)30-27-20-12-13-21-29(27)38-32(26-18-10-5-11-19-26)33(30)42-23-22-37-35(41)31(36)25-16-8-4-9-17-25/h3-21,28,31H,2,22-23,36H2,1H3,(H,37,41)(H,39,40)/t28-,31?/m0/s1.
What are the key properties of 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 54177053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).