2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one

C34H33N5O2 — CID 67216679

IUPAC2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
SMILESCC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CC(C)c1ccc(-c2nn(N)c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H17N3O.C17H16N2O/c1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)20(18)19-16;1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(20)19-18-16/h3-11H,18H2,1-2H3;3-11H,1-2H3,(H,19,20)
InChIKeyIEJQELXEQWABEK-UHFFFAOYSA-N
MW543.67 g/mol
LogP6.61
Rot. Bonds4

About 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one

2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one (PubChem CID 67216679) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
PubChem CID67216679
Molecular FormulaC34H33N5O2
Molecular Weight543.67 g/mol
Exact Mass543.26
IUPAC Name2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one
SMILESCC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CC(C)c1ccc(-c2nn(N)c(=O)c3ccccc23)cc1
InChIInChI=1S/C17H17N3O.C17H16N2O/c1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)20(18)19-16;1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(20)19-18-16/h3-11H,18H2,1-2H3;3-11H,1-2H3,(H,19,20)
InChIKeyIEJQELXEQWABEK-UHFFFAOYSA-N
XLogP6.61
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one (CID 67216679) is 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one is CC(C)c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1.CC(C)c1ccc(-c2nn(N)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one?
The InChIKey is IEJQELXEQWABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O.C17H16N2O/c1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(21)20(18)19-16;1-11(2)12-7-9-13(10-8-12)16-14-5-3-4-6-15(14)17(20)19-18-16/h3-11H,18H2,1-2H3;3-11H,1-2H3,(H,19,20).
What are the key properties of 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one?
2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one has a molecular weight of 543.67 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-propan-2-ylphenyl)phthalazin-1-one;4-(4-propan-2-ylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 67216679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).