1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea

C28H28N4O — CID 24768199

IUPAC1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H28N4O/c33-28(30-26-11-7-10-23-20-29-17-16-25(23)26)31-27(21-8-3-1-4-9-21)22-12-14-24(15-13-22)32-18-5-2-6-19-32/h1,3-4,7-17,20,27H,2,5-6,18-19H2,(H2,30,31,33)
InChIKeyBXBVGLSLEQRLIT-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.14
Rot. Bonds5

About 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea

1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea (PubChem CID 24768199) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea
PubChem CID24768199
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H28N4O/c33-28(30-26-11-7-10-23-20-29-17-16-25(23)26)31-27(21-8-3-1-4-9-21)22-12-14-24(15-13-22)32-18-5-2-6-19-32/h1,3-4,7-17,20,27H,2,5-6,18-19H2,(H2,30,31,33)
InChIKeyBXBVGLSLEQRLIT-UHFFFAOYSA-N
XLogP6.14
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea (CID 24768199) is 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea is O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea?
The InChIKey is BXBVGLSLEQRLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c33-28(30-26-11-7-10-23-20-29-17-16-25(23)26)31-27(21-8-3-1-4-9-21)22-12-14-24(15-13-22)32-18-5-2-6-19-32/h1,3-4,7-17,20,27H,2,5-6,18-19H2,(H2,30,31,33).
What are the key properties of 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea has a molecular weight of 436.56 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[phenyl-(4-piperidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 24768199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).