1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

C24H29N5O2 — CID 22334724

IUPAC1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCn1cc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C24H29N5O2/c1-27-18-22(20-10-5-6-11-21(20)23(27)30)26-24(31)25-12-7-13-28-14-16-29(17-15-28)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H2,25,26,31)
InChIKeyLJSDXNBLHDJFFH-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.87
Rot. Bonds6

About 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea

1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (PubChem CID 22334724) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
PubChem CID22334724
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
SMILESCn1cc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C24H29N5O2/c1-27-18-22(20-10-5-6-11-21(20)23(27)30)26-24(31)25-12-7-13-28-14-16-29(17-15-28)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H2,25,26,31)
InChIKeyLJSDXNBLHDJFFH-UHFFFAOYSA-N
XLogP2.87
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.87
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-(3,5-dimethylpiperidin-1-yl)propyl]-3-(2-methyl-1-oxoisoquinolin-4-yl)urea
CID 20910167
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
1-(2-methoxy-3-pyridinyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 55744742
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924541
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
1-(2-bromophenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989534
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 22334842
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
1-(4-hydroxy-3-methylbutan-2-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 111454454

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea (CID 22334724) is 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is Cn1cc(NC(=O)NCCCN2CCN(c3ccccc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
The InChIKey is LJSDXNBLHDJFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-27-18-22(20-10-5-6-11-21(20)23(27)30)26-24(31)25-12-7-13-28-14-16-29(17-15-28)19-8-3-2-4-9-19/h2-6,8-11,18H,7,12-17H2,1H3,(H2,25,26,31).
What are the key properties of 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea?
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea has a molecular weight of 419.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 22334724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).