N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide

C34H29N5O3 — CID 1397125

IUPACN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)NCc3cc(-c4nn(C)c(=O)c5ccccc45)ccc3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
InChIKeyLZTNMOJSEQRIOW-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.91
Rot. Bonds6

About N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide

N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 1397125) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
PubChem CID1397125
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC NameN-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)NCc3cc(-c4nn(C)c(=O)c5ccccc45)ccc3C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40)
InChIKeyLZTNMOJSEQRIOW-UHFFFAOYSA-N
XLogP4.91
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide (CID 1397125) is N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide is Cc1ccc(-c2nn(CC(=O)NCc3cc(-c4nn(C)c(=O)c5ccccc45)ccc3C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The InChIKey is LZTNMOJSEQRIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c1-21-12-15-23(16-13-21)31-27-9-5-7-11-29(27)34(42)39(37-31)20-30(40)35-19-25-18-24(17-14-22(25)2)32-26-8-4-6-10-28(26)33(41)38(3)36-32/h4-18H,19-20H2,1-3H3,(H,35,40).
What are the key properties of N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 555.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 1397125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).