1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea

C25H30N4O2 — CID 20910212

IUPAC1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1cccc(CN2CCC(CNC(=O)Nc3cn(C)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-18-6-5-7-20(14-18)16-29-12-10-19(11-13-29)15-26-25(31)27-23-17-28(2)24(30)22-9-4-3-8-21(22)23/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,26,27,31)
InChIKeyZVHIHLBBAQNBHH-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.88
Rot. Bonds5

About 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea

1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 20910212) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID20910212
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1cccc(CN2CCC(CNC(=O)Nc3cn(C)c(=O)c4ccccc34)CC2)c1
InChIInChI=1S/C25H30N4O2/c1-18-6-5-7-20(14-18)16-29-12-10-19(11-13-29)15-26-25(31)27-23-17-28(2)24(30)22-9-4-3-8-21(22)23/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,26,27,31)
InChIKeyZVHIHLBBAQNBHH-UHFFFAOYSA-N
XLogP3.88
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

1-(2-ethylphenyl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609193
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
1-(2-methoxy-5-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609182
1-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]-3-(2-methylphenyl)urea
CID 23609271
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
N-[[(3S)-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-(1-methylpyrrol-3-yl)acetamide
CID 95204337
N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912825
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 22548674
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methylbenzimidazol-5-yl)urea
CID 74250997
1-(2,4-dimethylphenyl)-3-[[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609275

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 20910212) is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1cccc(CN2CCC(CNC(=O)Nc3cn(C)c(=O)c4ccccc34)CC2)c1.
What is the InChIKey of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is ZVHIHLBBAQNBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-6-5-7-20(14-18)16-29-12-10-19(11-13-29)15-26-25(31)27-23-17-28(2)24(30)22-9-4-3-8-21(22)23/h3-9,14,17,19H,10-13,15-16H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 418.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 20910212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).