1-benzhydryl-3-isoquinolin-5-ylurea

C23H19N3O — CID 10473280

IUPAC1-benzhydryl-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O/c27-23(25-21-13-7-12-19-16-24-15-14-20(19)21)26-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,22H,(H2,25,26,27)
InChIKeyZBZSZXCYOYRLKL-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.15
Rot. Bonds4

About 1-benzhydryl-3-isoquinolin-5-ylurea

1-benzhydryl-3-isoquinolin-5-ylurea (PubChem CID 10473280) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-benzhydryl-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-benzhydryl-3-isoquinolin-5-ylurea
PubChem CID10473280
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name1-benzhydryl-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19N3O/c27-23(25-21-13-7-12-19-16-24-15-14-20(19)21)26-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,22H,(H2,25,26,27)
InChIKeyZBZSZXCYOYRLKL-UHFFFAOYSA-N
XLogP5.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Aminoisoquinoline
CID 70766
PF-750
CID 25154868
1,3-Di-6-quinolylurea
CID 68281
2-Pyridin-3-yl-2,3-dihydro-1H-perimidine
CID 256661
A-425619
CID 8068410
Sgc707
CID 90642938
1-Methyl-3-quinolin-8-ylurea
CID 250561
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-isoquinolin-5-ylurea?
The IUPAC name of 1-benzhydryl-3-isoquinolin-5-ylurea (CID 10473280) is 1-benzhydryl-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-benzhydryl-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-benzhydryl-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-isoquinolin-5-ylurea?
The InChIKey is ZBZSZXCYOYRLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c27-23(25-21-13-7-12-19-16-24-15-14-20(19)21)26-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,22H,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-isoquinolin-5-ylurea?
1-benzhydryl-3-isoquinolin-5-ylurea has a molecular weight of 353.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-isoquinolin-5-ylurea is sourced from PubChem (CID 10473280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).