3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide

C22H17N5O2 — CID 6904232

IUPAC3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H17N5O2/c28-21(25-24-14-16-10-12-23-13-11-16)20-18-8-4-5-9-19(18)22(29)27(26-20)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,28)/b24-14+
InChIKeyOWQCBRKDIXARQU-ZVHZXABRSA-N
MW383.41 g/mol
LogP2.60
Rot. Bonds5

About 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide (PubChem CID 6904232) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
PubChem CID6904232
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide
SMILESO=C(N/N=C/c1ccncc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H17N5O2/c28-21(25-24-14-16-10-12-23-13-11-16)20-18-8-4-5-9-19(18)22(29)27(26-20)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,28)/b24-14+
InChIKeyOWQCBRKDIXARQU-ZVHZXABRSA-N
XLogP2.60
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide (CID 6904232) is 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide is O=C(N/N=C/c1ccncc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide?
The InChIKey is OWQCBRKDIXARQU-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H17N5O2/c28-21(25-24-14-16-10-12-23-13-11-16)20-18-8-4-5-9-19(18)22(29)27(26-20)15-17-6-2-1-3-7-17/h1-14H,15H2,(H,25,28)/b24-14+.
What are the key properties of 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[(E)-pyridin-4-ylmethylideneamino]phthalazine-1-carboxamide is sourced from PubChem (CID 6904232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).