N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide

C38H28N6O2 — CID 5008520

IUPACN-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3ccc4nc5c6ccccc6c(-c6ccc(C)cc6)nn5c4c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C38H28N6O2/c1-23-11-15-25(16-12-23)35-29-8-4-6-10-31(29)38(46)43(41-35)22-34(45)39-27-19-20-32-33(21-27)44-37(40-32)30-9-5-3-7-28(30)36(42-44)26-17-13-24(2)14-18-26/h3-21H,22H2,1-2H3,(H,39,45)
InChIKeyDPDMKASLYAPMSB-UHFFFAOYSA-N
MW600.68 g/mol
LogP7.34
Rot. Bonds5

About N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide

N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 5008520) has the molecular formula C38H28N6O2 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
PubChem CID5008520
Molecular FormulaC38H28N6O2
Molecular Weight600.68 g/mol
Exact Mass600.23
IUPAC NameN-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3ccc4nc5c6ccccc6c(-c6ccc(C)cc6)nn5c4c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C38H28N6O2/c1-23-11-15-25(16-12-23)35-29-8-4-6-10-31(29)38(46)43(41-35)22-34(45)39-27-19-20-32-33(21-27)44-37(40-32)30-9-5-3-7-28(30)36(42-44)26-17-13-24(2)14-18-26/h3-21H,22H2,1-2H3,(H,39,45)
InChIKeyDPDMKASLYAPMSB-UHFFFAOYSA-N
XLogP7.34
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]acetamide
CID 3348679
2-(3,5-dimethylpyrazol-1-yl)-N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]acetamide
CID 5001238
N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
CID 3911125
N-(3,4-dichlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1417632
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
N-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1385157
N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 23875435
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-(2-methylphenyl)acetamide
CID 1080053
N,N-diethyl-4-[[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]amino]benzamide
CID 1080064
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylphenyl)acetamide
CID 17129197
N-(4-methylphenyl)-2-(8-methyl-3-phenylpyrazolo[4,3-c]quinolin-1-yl)acetamide
CID 20952230

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide (CID 5008520) is N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide is Cc1ccc(-c2nn(CC(=O)Nc3ccc4nc5c6ccccc6c(-c6ccc(C)cc6)nn5c4c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
The InChIKey is DPDMKASLYAPMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6O2/c1-23-11-15-25(16-12-23)35-29-8-4-6-10-31(29)38(46)43(41-35)22-34(45)39-27-19-20-32-33(21-27)44-37(40-32)30-9-5-3-7-28(30)36(42-44)26-17-13-24(2)14-18-26/h3-21H,22H2,1-2H3,(H,39,45).
What are the key properties of N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide?
N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 600.68 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 5008520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).