2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one

C33H29N5O5 — CID 2951771

IUPAC2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(C)cc5)c5ccccc5c4=O)c3)CC2)cc1
InChIInChI=1S/C33H29N5O5/c1-22-7-9-23(10-8-22)31-27-5-3-4-6-28(27)33(40)37(34-31)30-21-25(13-16-29(30)38(41)42)35-17-19-36(20-18-35)32(39)24-11-14-26(43-2)15-12-24/h3-16,21H,17-20H2,1-2H3
InChIKeyRQLWYVWTTJQDGA-UHFFFAOYSA-N
MW575.63 g/mol
LogP5.24
Rot. Bonds6

About 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one

2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 2951771) has the molecular formula C33H29N5O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID2951771
Molecular FormulaC33H29N5O5
Molecular Weight575.63 g/mol
Exact Mass575.22
IUPAC Name2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(C)cc5)c5ccccc5c4=O)c3)CC2)cc1
InChIInChI=1S/C33H29N5O5/c1-22-7-9-23(10-8-22)31-27-5-3-4-6-28(27)33(40)37(34-31)30-21-25(13-16-29(30)38(41)42)35-17-19-36(20-18-35)32(39)24-11-14-26(43-2)15-12-24/h3-16,21H,17-20H2,1-2H3
InChIKeyRQLWYVWTTJQDGA-UHFFFAOYSA-N
XLogP5.24
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
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-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 3986138
(4-methoxyphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2942927
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
CID 69161505
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
(4-methoxyphenyl)-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]methanone
CID 133408833
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one (CID 2951771) is 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(-c5ccc(C)cc5)c5ccccc5c4=O)c3)CC2)cc1.
What is the InChIKey of 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is RQLWYVWTTJQDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O5/c1-22-7-9-23(10-8-22)31-27-5-3-4-6-28(27)33(40)37(34-31)30-21-25(13-16-29(30)38(41)42)35-17-19-36(20-18-35)32(39)24-11-14-26(43-2)15-12-24/h3-16,21H,17-20H2,1-2H3.
What are the key properties of 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 575.63 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 2951771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).