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

C27H25N5O5 — CID 3960945

IUPAC2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one
SMILESCOc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C27H25N5O5/c1-18-20-7-3-4-8-21(20)27(34)31(28-18)24-17-19(11-12-23(24)32(35)36)29-13-15-30(16-14-29)26(33)22-9-5-6-10-25(22)37-2/h3-12,17H,13-16H2,1-2H3
InChIKeyUDULKOGHGWBUPW-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.57
Rot. Bonds5

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

2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one (PubChem CID 3960945) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one
PubChem CID3960945
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one
SMILESCOc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C27H25N5O5/c1-18-20-7-3-4-8-21(20)27(34)31(28-18)24-17-19(11-12-23(24)32(35)36)29-13-15-30(16-14-29)26(33)22-9-5-6-10-25(22)37-2/h3-12,17H,13-16H2,1-2H3
InChIKeyUDULKOGHGWBUPW-UHFFFAOYSA-N
XLogP3.57
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one (CID 3960945) is 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one is COc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)c4ccccc4c3=O)c2)CC1.
What is the InChIKey of 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one?
The InChIKey is UDULKOGHGWBUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-18-20-7-3-4-8-21(20)27(34)31(28-18)24-17-19(11-12-23(24)32(35)36)29-13-15-30(16-14-29)26(33)22-9-5-6-10-25(22)37-2/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one?
2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one has a molecular weight of 499.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 3960945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).