4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide

C24H25N5O3 — CID 71008515

IUPAC4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(N)=O
InChIInChI=1S/C24H25N5O3/c1-24(2,3)15-8-9-16-14(10-15)11-26-29(23(16)32)20-7-5-6-17(18(20)13-30)19-12-28(4)22(27-19)21(25)31/h5-12,30H,13H2,1-4H3,(H2,25,31)
InChIKeyWUQHLGSHROMNJK-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.67
Rot. Bonds4

About 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide

4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 71008515) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
PubChem CID71008515
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(N)=O
InChIInChI=1S/C24H25N5O3/c1-24(2,3)15-8-9-16-14(10-15)11-26-29(23(16)32)20-7-5-6-17(18(20)13-30)19-12-28(4)22(27-19)21(25)31/h5-12,30H,13H2,1-4H3,(H2,25,31)
InChIKeyWUQHLGSHROMNJK-UHFFFAOYSA-N
XLogP2.67
TPSA116.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide (CID 71008515) is 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(N)=O.
What is the InChIKey of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is WUQHLGSHROMNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-24(2,3)15-8-9-16-14(10-15)11-26-29(23(16)32)20-7-5-6-17(18(20)13-30)19-12-28(4)22(27-19)21(25)31/h5-12,30H,13H2,1-4H3,(H2,25,31).
What are the key properties of 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide?
4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-tert-butyl-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).