4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one

C28H29N5O4 — CID 2888161

IUPAC4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C
InChIInChI=1S/C28H29N5O4/c1-19-7-8-21(17-20(19)2)27-23-5-3-4-6-24(23)28(35)32(29-27)26-18-22(9-10-25(26)33(36)37)31-13-11-30(12-14-31)15-16-34/h3-10,17-18,34H,11-16H2,1-2H3
InChIKeyWCPONQZHYSLMOS-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.69
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one

4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one (PubChem CID 2888161) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
PubChem CID2888161
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
SMILESCc1ccc(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C
InChIInChI=1S/C28H29N5O4/c1-19-7-8-21(17-20(19)2)27-23-5-3-4-6-24(23)28(35)32(29-27)26-18-22(9-10-25(26)33(36)37)31-13-11-30(12-14-31)15-16-34/h3-10,17-18,34H,11-16H2,1-2H3
InChIKeyWCPONQZHYSLMOS-UHFFFAOYSA-N
XLogP3.69
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 3986138
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
CID 89246728
CID 89246728
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one (CID 2888161) is 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one is Cc1ccc(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
The InChIKey is WCPONQZHYSLMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-19-7-8-21(17-20(19)2)27-23-5-3-4-6-24(23)28(35)32(29-27)26-18-22(9-10-25(26)33(36)37)31-13-11-30(12-14-31)15-16-34/h3-10,17-18,34H,11-16H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one?
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one has a molecular weight of 499.57 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one is sourced from PubChem (CID 2888161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).