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

C28H37N5O3 — CID 20924541

IUPAC1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C28H37N5O3/c1-21(2)19-33-20-24(22-9-4-5-10-23(22)27(33)34)30-28(35)29-13-8-14-31-15-17-32(18-16-31)25-11-6-7-12-26(25)36-3/h4-7,9-12,20-21H,8,13-19H2,1-3H3,(H2,29,30,35)
InChIKeyHTZXEJUXEXMDNE-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.00
Rot. Bonds9

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

1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924541) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924541
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCOc1ccccc1N1CCN(CCCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)CC1
InChIInChI=1S/C28H37N5O3/c1-21(2)19-33-20-24(22-9-4-5-10-23(22)27(33)34)30-28(35)29-13-8-14-31-15-17-32(18-16-31)25-11-6-7-12-26(25)36-3/h4-7,9-12,20-21H,8,13-19H2,1-3H3,(H2,29,30,35)
InChIKeyHTZXEJUXEXMDNE-UHFFFAOYSA-N
XLogP4.00
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclohexylpiperazin-1-yl)propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 22334842
1-(2-bromophenyl)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 23609325
1-(2-methyl-1-oxoisoquinolin-4-yl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22334724
1-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 20924390
1-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924559
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
CID 20924453
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389638
N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708
N'-cyclohexyl-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389613
2-[2-(2-methoxyphenyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 72548353
2-ethyl-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]phthalazine-1,4-dione
CID 110184124

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924541) is 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is COc1ccccc1N1CCN(CCCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)CC1.
What is the InChIKey of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is HTZXEJUXEXMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-21(2)19-33-20-24(22-9-4-5-10-23(22)27(33)34)30-28(35)29-13-8-14-31-15-17-32(18-16-31)25-11-6-7-12-26(25)36-3/h4-7,9-12,20-21H,8,13-19H2,1-3H3,(H2,29,30,35).
What are the key properties of 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 491.64 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).