1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

C23H24N6O — CID 122455385

IUPAC1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIInChI=1S/C23H24N6O/c1-16(2)6-7-19-15-29(28-27-19)20-10-8-18(9-11-20)25-23(30)26-22-5-3-4-17-14-24-13-12-21(17)22/h3-5,8-16H,6-7H2,1-2H3,(H2,25,26,30)
InChIKeyBQCUURGLUITWTM-UHFFFAOYSA-N
MW400.49 g/mol
LogP5.05
Rot. Bonds6

About 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea

1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (PubChem CID 122455385) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
PubChem CID122455385
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea
SMILESCC(C)CCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1
InChIInChI=1S/C23H24N6O/c1-16(2)6-7-19-15-29(28-27-19)20-10-8-18(9-11-20)25-23(30)26-22-5-3-4-17-14-24-13-12-21(17)22/h3-5,8-16H,6-7H2,1-2H3,(H2,25,26,30)
InChIKeyBQCUURGLUITWTM-UHFFFAOYSA-N
XLogP5.05
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-Di-6-quinolylurea
CID 68281
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
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
SB 200646 hydrochloride
CID 5311422
N-(1-Methyl-1H-indol-5-yl)-N'-3-pyridinylurea
CID 126769
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
N-[3-fluoro-4-(1-pyrrolidinyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 10022547
1-Isoquinolin-5-yl-3-{[4-(pyrrolidin-1-yl)phenyl]methyl}urea
CID 10247042

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea (CID 122455385) is 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is CC(C)CCc1cn(-c2ccc(NC(=O)Nc3cccc4cnccc34)cc2)nn1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
The InChIKey is BQCUURGLUITWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-16(2)6-7-19-15-29(28-27-19)20-10-8-18(9-11-20)25-23(30)26-22-5-3-4-17-14-24-13-12-21(17)22/h3-5,8-16H,6-7H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea?
1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea has a molecular weight of 400.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 122455385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).