1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine

C26H28N5OP — CID 59240660

IUPAC1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
SMILESCP(C)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C26H28N5OP/c1-33(2,32)21-12-13-25(27-19-21)30-14-16-31(17-15-30)26-23-11-7-6-10-22(23)24(28-29-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3
InChIKeyKVVFUQUXCXRWLQ-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.19
Rot. Bonds5

About 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine

1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine (PubChem CID 59240660) has the molecular formula C26H28N5OP and a molecular weight of 457.52 g/mol. Its IUPAC name is 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
PubChem CID59240660
Molecular FormulaC26H28N5OP
Molecular Weight457.52 g/mol
Exact Mass457.20
IUPAC Name1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
SMILESCP(C)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C26H28N5OP/c1-33(2,32)21-12-13-25(27-19-21)30-14-16-31(17-15-30)26-23-11-7-6-10-22(23)24(28-29-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3
InChIKeyKVVFUQUXCXRWLQ-UHFFFAOYSA-N
XLogP4.19
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 59240598
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 25065065
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
2-[5-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59240671
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-(1,3-thiazolidin-3-yl)methanone
CID 25065682
6-[4-[4-[(4-bromophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 25065897
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
1-benzyl-4-[4-[5-(1-methylsulfanyloxypropan-2-yl)pyrazin-2-yl]piperazin-1-yl]phthalazine
CID 135268454

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine (CID 59240660) is 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine is CP(C)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine?
The InChIKey is KVVFUQUXCXRWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N5OP/c1-33(2,32)21-12-13-25(27-19-21)30-14-16-31(17-15-30)26-23-11-7-6-10-22(23)24(28-29-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18H2,1-2H3.
What are the key properties of 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine?
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine has a molecular weight of 457.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine is sourced from PubChem (CID 59240660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).