3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide

C23H25N3O3 — CID 662958

IUPAC3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-16-8-10-17(11-9-16)22-19-6-2-3-7-20(19)23(28)26(25-22)13-12-21(27)24-15-18-5-4-14-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,27)
InChIKeyOMDAOOXZMLRSRV-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.06
Rot. Bonds6

About 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 662958) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID662958
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-16-8-10-17(11-9-16)22-19-6-2-3-7-20(19)23(28)26(25-22)13-12-21(27)24-15-18-5-4-14-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,27)
InChIKeyOMDAOOXZMLRSRV-UHFFFAOYSA-N
XLogP3.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 662958) is 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide is Cc1ccc(-c2nn(CCC(=O)NCC3CCCO3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is OMDAOOXZMLRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-8-10-17(11-9-16)22-19-6-2-3-7-20(19)23(28)26(25-22)13-12-21(27)24-15-18-5-4-14-29-18/h2-3,6-11,18H,4-5,12-15H2,1H3,(H,24,27).
What are the key properties of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 391.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 662958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).