1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine

C27H28N4 — CID 137497160

IUPAC1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine
SMILESCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)cc1
InChIInChI=1S/C27H28N4/c1-20-12-14-23(15-13-20)31-17-16-30(19-21(31)2)27-25-11-7-6-10-24(25)26(28-29-27)18-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3/t21-/m1/s1
InChIKeyHZNGEWZOSJOMNW-OAQYLSRUSA-N
MW408.55 g/mol
LogP5.24
Rot. Bonds4

About 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine

1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine (PubChem CID 137497160) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine
PubChem CID137497160
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine
SMILESCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)cc1
InChIInChI=1S/C27H28N4/c1-20-12-14-23(15-13-20)31-17-16-30(19-21(31)2)27-25-11-7-6-10-24(25)26(28-29-27)18-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3/t21-/m1/s1
InChIKeyHZNGEWZOSJOMNW-OAQYLSRUSA-N
XLogP5.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine (CID 137497160) is 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine is Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)C[C@H]2C)cc1.
What is the InChIKey of 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine?
The InChIKey is HZNGEWZOSJOMNW-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28N4/c1-20-12-14-23(15-13-20)31-17-16-30(19-21(31)2)27-25-11-7-6-10-24(25)26(28-29-27)18-22-8-4-3-5-9-22/h3-15,21H,16-19H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine?
1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine has a molecular weight of 408.55 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]phthalazine is sourced from PubChem (CID 137497160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).