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

C27H34FN5O2 — CID 20924472

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H34FN5O2/c1-20(2)18-33-19-25(23-6-3-4-7-24(23)26(33)34)30-27(35)29-12-5-13-31-14-16-32(17-15-31)22-10-8-21(28)9-11-22/h3-4,6-11,19-20H,5,12-18H2,1-2H3,(H2,29,30,35)
InChIKeyNJYMIJVQPSCJCF-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.13
Rot. Bonds8

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

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924472) has the molecular formula C27H34FN5O2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924472
Molecular FormulaC27H34FN5O2
Molecular Weight479.60 g/mol
Exact Mass479.27
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCC(C)Cn1cc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C27H34FN5O2/c1-20(2)18-33-19-25(23-6-3-4-7-24(23)26(33)34)30-27(35)29-12-5-13-31-14-16-32(17-15-31)22-10-8-21(28)9-11-22/h3-4,6-11,19-20H,5,12-18H2,1-2H3,(H2,29,30,35)
InChIKeyNJYMIJVQPSCJCF-UHFFFAOYSA-N
XLogP4.13
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.13
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-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 22334842
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924559
1-(2-fluorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]urea
CID 38272106
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
CID 171143845
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
2-ethoxy-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-1-carboxamide
CID 42224836
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-3-(methylamino)propanamide;trihydrochloride
CID 119902213
(2R)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-pyrrol-1-ylpropanamide
CID 97064291
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
1-[2-(4-fluorophenyl)ethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 39977337

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924472) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CC(C)Cn1cc(NC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is NJYMIJVQPSCJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O2/c1-20(2)18-33-19-25(23-6-3-4-7-24(23)26(33)34)30-27(35)29-12-5-13-31-14-16-32(17-15-31)22-10-8-21(28)9-11-22/h3-4,6-11,19-20H,5,12-18H2,1-2H3,(H2,29,30,35).
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 479.60 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).