methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate

C22H28N2O4 — CID 168798775

IUPACmethyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
SMILESCOC(=O)CCCCc1nn(Cc2ccc(OC)cc2)c(=O)c2c1CCCC2
InChIInChI=1S/C22H28N2O4/c1-27-17-13-11-16(12-14-17)15-24-22(26)19-8-4-3-7-18(19)20(23-24)9-5-6-10-21(25)28-2/h11-14H,3-10,15H2,1-2H3
InChIKeyWPTXMGBYWOXEPI-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.06
Rot. Bonds8

About methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate

methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate (PubChem CID 168798775) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
PubChem CID168798775
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namemethyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate
SMILESCOC(=O)CCCCc1nn(Cc2ccc(OC)cc2)c(=O)c2c1CCCC2
InChIInChI=1S/C22H28N2O4/c1-27-17-13-11-16(12-14-17)15-24-22(26)19-8-4-3-7-18(19)20(23-24)9-5-6-10-21(25)28-2/h11-14H,3-10,15H2,1-2H3
InChIKeyWPTXMGBYWOXEPI-UHFFFAOYSA-N
XLogP3.06
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate (CID 168798775) is methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate is COC(=O)CCCCc1nn(Cc2ccc(OC)cc2)c(=O)c2c1CCCC2.
What is the InChIKey of methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate?
The InChIKey is WPTXMGBYWOXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-27-17-13-11-16(12-14-17)15-24-22(26)19-8-4-3-7-18(19)20(23-24)9-5-6-10-21(25)28-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate?
methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate has a molecular weight of 384.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(4-methoxyphenyl)methyl]-4-oxo-5,6,7,8-tetrahydrophthalazin-1-yl]pentanoate is sourced from PubChem (CID 168798775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).