1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C27H41N5O2 — CID 22334842

IUPAC1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H41N5O2/c1-21(2)19-32-20-25(23-11-6-7-12-24(23)26(32)33)29-27(34)28-13-8-14-30-15-17-31(18-16-30)22-9-4-3-5-10-22/h6-7,11-12,20-22H,3-5,8-10,13-19H2,1-2H3,(H2,28,29,34)
InChIKeyDLTTYBHRFRZYIP-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.12
Rot. Bonds8

About 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 22334842) has the molecular formula C27H41N5O2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID22334842
Molecular FormulaC27H41N5O2
Molecular Weight467.66 g/mol
Exact Mass467.33
IUPAC Name1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H41N5O2/c1-21(2)19-32-20-25(23-11-6-7-12-24(23)26(32)33)29-27(34)28-13-8-14-30-15-17-31(18-16-30)22-9-4-3-5-10-22/h6-7,11-12,20-22H,3-5,8-10,13-19H2,1-2H3,(H2,28,29,34)
InChIKeyDLTTYBHRFRZYIP-UHFFFAOYSA-N
XLogP4.12
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924472
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924559
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 92706705
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 20910167
1-[[5-[(2-ethylpiperidin-1-yl)methyl]furan-2-yl]methyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924565
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924453
1-(3-chloro-2-methylphenyl)-3-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]urea
CID 23609245
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20924390
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
CID 21263966
1-cyclohexyl-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 6624970

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 22334842) is 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CC(C)Cn1cc(NC(=O)NCCCN2CCN(C3CCCCC3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is DLTTYBHRFRZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O2/c1-21(2)19-32-20-25(23-11-6-7-12-24(23)26(32)33)29-27(34)28-13-8-14-30-15-17-31(18-16-30)22-9-4-3-5-10-22/h6-7,11-12,20-22H,3-5,8-10,13-19H2,1-2H3,(H2,28,29,34).
What are the key properties of 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 467.66 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 22334842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).