1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea

C18H24N4O3 — CID 90490351

IUPAC1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C18H24N4O3/c1-25-11-10-19-18(24)20-12-16-14-8-4-5-9-15(14)17(23)22(21-16)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H2,19,20,24)
InChIKeyCDEIKPRMCRVINP-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.96
Rot. Bonds6

About 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea

1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea (PubChem CID 90490351) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
PubChem CID90490351
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12
InChIInChI=1S/C18H24N4O3/c1-25-11-10-19-18(24)20-12-16-14-8-4-5-9-15(14)17(23)22(21-16)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H2,19,20,24)
InChIKeyCDEIKPRMCRVINP-UHFFFAOYSA-N
XLogP1.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea (CID 90490351) is 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCc1nn(C2CCCC2)c(=O)c2ccccc12.
What is the InChIKey of 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea?
The InChIKey is CDEIKPRMCRVINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-25-11-10-19-18(24)20-12-16-14-8-4-5-9-15(14)17(23)22(21-16)13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10-12H2,1H3,(H2,19,20,24).
What are the key properties of 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea?
1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea has a molecular weight of 344.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 90490351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).