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

C22H24N4O — CID 16749133

IUPAC1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C22H24N4O/c27-22(25-21-6-4-5-18-16-23-12-11-20(18)21)24-15-17-7-9-19(10-8-17)26-13-2-1-3-14-26/h4-12,16H,1-3,13-15H2,(H2,24,25,27)
InChIKeyYTCMLQFVGGJIGZ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.55
Rot. Bonds4

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

1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea (PubChem CID 16749133) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea
PubChem CID16749133
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccc2cnccc12
InChIInChI=1S/C22H24N4O/c27-22(25-21-6-4-5-18-16-23-12-11-20(18)21)24-15-17-7-9-19(10-8-17)26-13-2-1-3-14-26/h4-12,16H,1-3,13-15H2,(H2,24,25,27)
InChIKeyYTCMLQFVGGJIGZ-UHFFFAOYSA-N
XLogP4.55
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea (CID 16749133) is 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCCCC2)cc1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea?
The InChIKey is YTCMLQFVGGJIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c27-22(25-21-6-4-5-18-16-23-12-11-20(18)21)24-15-17-7-9-19(10-8-17)26-13-2-1-3-14-26/h4-12,16H,1-3,13-15H2,(H2,24,25,27).
What are the key properties of 1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea?
1-isoquinolin-5-yl-3-[(4-piperidin-1-ylphenyl)methyl]urea has a molecular weight of 360.46 g/mol, XLogP of 4.55, 4 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-[(4-piperidin-1-ylphenyl)methyl]urea is sourced from PubChem (CID 16749133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).