3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride

C34H34ClN3O2 — CID 174403514

IUPAC3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)c1c(OC(N)CCc2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C34H33N3O2.ClH/c1-2-28(25-16-8-4-9-17-25)37-34(38)31-27-20-12-13-21-29(27)36-32(26-18-10-5-11-19-26)33(31)39-30(35)23-22-24-14-6-3-7-15-24;/h3-21,28,30H,2,22-23,35H2,1H3,(H,37,38);1H
InChIKeyHVYZCFXHDOCZAC-UHFFFAOYSA-N
MW552.12 g/mol
LogP7.50
Rot. Bonds10

About 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride

3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride (PubChem CID 174403514) has the molecular formula C34H34ClN3O2 and a molecular weight of 552.12 g/mol. Its IUPAC name is 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
PubChem CID174403514
Molecular FormulaC34H34ClN3O2
Molecular Weight552.12 g/mol
Exact Mass551.23
IUPAC Name3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride
SMILESCCC(NC(=O)c1c(OC(N)CCc2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl
InChIInChI=1S/C34H33N3O2.ClH/c1-2-28(25-16-8-4-9-17-25)37-34(38)31-27-20-12-13-21-29(27)36-32(26-18-10-5-11-19-26)33(31)39-30(35)23-22-24-14-6-3-7-15-24;/h3-21,28,30H,2,22-23,35H2,1H3,(H,37,38);1H
InChIKeyHVYZCFXHDOCZAC-UHFFFAOYSA-N
XLogP7.50
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.12
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-[(2-amino-2-phenylacetyl)amino]ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 54177053
3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;3-hydroxy-2-phenylquinoline-4-carboxylic acid;1-phenylpropan-1-amine
CID 158520484
3-ethyl-2-phenyl-N-(4-phenylbutan-2-yl)quinoline-4-carboxamide
CID 4282482
2-[2-[2-phenyl-4-[[(1S)-1-phenylpropyl]carbamoyl]quinolin-3-yl]oxyethylcarbamoyl]benzoic acid
CID 20679019
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-[2-(3-oxo-1,4-dihydroisoquinolin-2-yl)ethoxy]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 70164268
N-[1-(3-hydroxy-2-pyridinyl)propyl]-3-methoxy-2-phenylquinoline-4-carboxamide
CID 140531572
3-hydroxy-7-methoxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 127048298
3-methoxy-N-[1-(2-oxo-1H-pyridin-3-yl)propyl]-2-phenylquinoline-4-carboxamide
CID 140531561

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride?
The IUPAC name of 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride (CID 174403514) is 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride?
The canonical SMILES for 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride is CCC(NC(=O)c1c(OC(N)CCc2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.Cl.
What is the InChIKey of 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride?
The InChIKey is HVYZCFXHDOCZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O2.ClH/c1-2-28(25-16-8-4-9-17-25)37-34(38)31-27-20-12-13-21-29(27)36-32(26-18-10-5-11-19-26)33(31)39-30(35)23-22-24-14-6-3-7-15-24;/h3-21,28,30H,2,22-23,35H2,1H3,(H,37,38);1H.
What are the key properties of 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride?
3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride has a molecular weight of 552.12 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-3-phenylpropoxy)-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide;hydrochloride is sourced from PubChem (CID 174403514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).