7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one

C26H24N4O4 — CID 69160343

IUPAC7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one
SMILESCOc1ccc2c(-c3ccccc3)nn(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C26H24N4O4/c1-34-20-11-12-21-22(17-20)26(31)29(27-25(21)18-8-4-2-5-9-18)24-16-19(10-13-23(24)30(32)33)28-14-6-3-7-15-28/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3
InChIKeyBMRKLMOEGNRQMY-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.96
Rot. Bonds5

About 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one

7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one (PubChem CID 69160343) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one
PubChem CID69160343
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one
SMILESCOc1ccc2c(-c3ccccc3)nn(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c2c1
InChIInChI=1S/C26H24N4O4/c1-34-20-11-12-21-22(17-20)26(31)29(27-25(21)18-8-4-2-5-9-18)24-16-19(10-13-23(24)30(32)33)28-14-6-3-7-15-28/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3
InChIKeyBMRKLMOEGNRQMY-UHFFFAOYSA-N
XLogP4.96
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one?
The IUPAC name of 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one (CID 69160343) is 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one.
What is the SMILES notation for 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one?
The canonical SMILES for 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one is COc1ccc2c(-c3ccccc3)nn(-c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c2c1.
What is the InChIKey of 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one?
The InChIKey is BMRKLMOEGNRQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-34-20-11-12-21-22(17-20)26(31)29(27-25(21)18-8-4-2-5-9-18)24-16-19(10-13-23(24)30(32)33)28-14-6-3-7-15-28/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3.
What are the key properties of 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one?
7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one has a molecular weight of 456.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(2-nitro-5-piperidin-1-ylphenyl)-4-phenylphthalazin-1-one is sourced from PubChem (CID 69160343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).