N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C26H25N3O3 — CID 55446782

IUPACN-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1Cc1ccccc1
InChIInChI=1S/C26H25N3O3/c1-17(2)29-26(31)22-12-8-7-11-21(22)24(28-29)25(30)27-20-13-14-23(32-3)19(16-20)15-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,27,30)
InChIKeyXQUDLOLXJQEDQH-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.83
Rot. Bonds6

About N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 55446782) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID55446782
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC NameN-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCOc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1Cc1ccccc1
InChIInChI=1S/C26H25N3O3/c1-17(2)29-26(31)22-12-8-7-11-21(22)24(28-29)25(30)27-20-13-14-23(32-3)19(16-20)15-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,27,30)
InChIKeyXQUDLOLXJQEDQH-UHFFFAOYSA-N
XLogP4.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 55446782) is N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is COc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1Cc1ccccc1.
What is the InChIKey of N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is XQUDLOLXJQEDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-17(2)29-26(31)22-12-8-7-11-21(22)24(28-29)25(30)27-20-13-14-23(32-3)19(16-20)15-18-9-5-4-6-10-18/h4-14,16-17H,15H2,1-3H3,(H,27,30).
What are the key properties of N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-4-methoxyphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 55446782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).