4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide

C35H22ClN7O — CID 3422996

IUPAC4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)nn5c4c3)c3ccccc23)cc1
InChIInChI=1S/C35H22ClN7O/c36-23-15-13-21(14-16-23)32-26-6-2-4-8-28(26)35-39-29-18-17-24(19-30(29)43(35)42-32)38-34-27-7-3-1-5-25(27)31(40-41-34)20-9-11-22(12-10-20)33(37)44/h1-19H,(H2,37,44)(H,38,41)
InChIKeyPLHYKRLXNMXVTA-UHFFFAOYSA-N
MW592.06 g/mol
LogP7.81
Rot. Bonds5

About 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide

4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide (PubChem CID 3422996) has the molecular formula C35H22ClN7O and a molecular weight of 592.06 g/mol. Its IUPAC name is 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide
PubChem CID3422996
Molecular FormulaC35H22ClN7O
Molecular Weight592.06 g/mol
Exact Mass591.16
IUPAC Name4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide
SMILESNC(=O)c1ccc(-c2nnc(Nc3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)nn5c4c3)c3ccccc23)cc1
InChIInChI=1S/C35H22ClN7O/c36-23-15-13-21(14-16-23)32-26-6-2-4-8-28(26)35-39-29-18-17-24(19-30(29)43(35)42-32)38-34-27-7-3-1-5-25(27)31(40-41-34)20-9-11-22(12-10-20)33(37)44/h1-19H,(H2,37,44)(H,38,41)
InChIKeyPLHYKRLXNMXVTA-UHFFFAOYSA-N
XLogP7.81
TPSA111.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.06
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide with MolForge

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Related Compounds

2-chloro-N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]benzamide
CID 3313976
4-(4-chlorophenyl)-N-(1-phenylbenzimidazol-5-yl)phthalazin-1-amine
CID 6407149
4-[[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenyl]sulfanylmethyl]pyridine-2-carboxamide
CID 91180825
N-(4-chlorophenyl)-4-(4-methylphenyl)phthalazin-1-amine
CID 1386625
N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 23875435
N-[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-10-yl]-2-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]acetamide
CID 3911125
N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 5008520
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523
2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-methylphenyl)benzimidazolo[2,1-a]phthalazin-9-yl]acetamide
CID 3348679
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate
CID 56949020
methyl 2-[4-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]phenoxy]acetate
CID 5292441
methyl 4-[4-(3-methylanilino)phthalazin-1-yl]benzoate;methyl 4-[4-(4-methylanilino)phthalazin-1-yl]benzoate
CID 162135819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide (CID 3422996) is 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide is NC(=O)c1ccc(-c2nnc(Nc3ccc4nc5c6ccccc6c(-c6ccc(Cl)cc6)nn5c4c3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide?
The InChIKey is PLHYKRLXNMXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClN7O/c36-23-15-13-21(14-16-23)32-26-6-2-4-8-28(26)35-39-29-18-17-24(19-30(29)43(35)42-32)38-34-27-7-3-1-5-25(27)31(40-41-34)20-9-11-22(12-10-20)33(37)44/h1-19H,(H2,37,44)(H,38,41).
What are the key properties of 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide?
4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide has a molecular weight of 592.06 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-(4-chlorophenyl)benzimidazolo[2,1-a]phthalazin-9-yl]amino]phthalazin-1-yl]benzamide is sourced from PubChem (CID 3422996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).