1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen

C25H28N4O — CID 143891625

IUPAC1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen
SMILESCCC(NC(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1ccc2cnccc2c1.[H][H].[H][H]
InChIInChI=1S/C25H24N4O.2H2/c1-3-24(21-4-5-22-16-26-12-10-20(22)15-21)29-25(30)28-23-8-6-18(7-9-23)19-11-13-27-17(2)14-19;;/h4-16,24H,3H2,1-2H3,(H2,28,29,30);2*1H
InChIKeyWJNLWNOGLRPUEB-UHFFFAOYSA-N
MW400.53 g/mol
LogP6.37
Rot. Bonds5

About 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen

1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen (PubChem CID 143891625) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen
PubChem CID143891625
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen
SMILESCCC(NC(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1ccc2cnccc2c1.[H][H].[H][H]
InChIInChI=1S/C25H24N4O.2H2/c1-3-24(21-4-5-22-16-26-12-10-20(22)15-21)29-25(30)28-23-8-6-18(7-9-23)19-11-13-27-17(2)14-19;;/h4-16,24H,3H2,1-2H3,(H2,28,29,30);2*1H
InChIKeyWJNLWNOGLRPUEB-UHFFFAOYSA-N
XLogP6.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen?
The IUPAC name of 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen (CID 143891625) is 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen.
What is the SMILES notation for 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen?
The canonical SMILES for 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen is CCC(NC(=O)Nc1ccc(-c2ccnc(C)c2)cc1)c1ccc2cnccc2c1.[H][H].[H][H].
What is the InChIKey of 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen?
The InChIKey is WJNLWNOGLRPUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O.2H2/c1-3-24(21-4-5-22-16-26-12-10-20(22)15-21)29-25(30)28-23-8-6-18(7-9-23)19-11-13-27-17(2)14-19;;/h4-16,24H,3H2,1-2H3,(H2,28,29,30);2*1H.
What are the key properties of 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen?
1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen has a molecular weight of 400.53 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 143891625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).