[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C30H32N4O — CID 46891247

IUPAC[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C30H32N4O/c1-21-20-33(29(35)23-10-6-5-7-11-23)18-19-34(21)28-26-13-9-8-12-25(26)27(31-32-28)22-14-16-24(17-15-22)30(2,3)4/h5-17,21H,18-20H2,1-4H3/t21-/m1/s1
InChIKeyVRSCFUXNCAWXED-OAQYLSRUSA-N
MW464.61 g/mol
LogP5.95
Rot. Bonds3

About [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 46891247) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID46891247
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(C)(C)C)cc2)c2ccccc12
InChIInChI=1S/C30H32N4O/c1-21-20-33(29(35)23-10-6-5-7-11-23)18-19-34(21)28-26-13-9-8-12-25(26)27(31-32-28)22-14-16-24(17-15-22)30(2,3)4/h5-17,21H,18-20H2,1-4H3/t21-/m1/s1
InChIKeyVRSCFUXNCAWXED-OAQYLSRUSA-N
XLogP5.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-(4-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298698
(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891200
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2953198
1-[4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
CID 2952514
Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374
4-fluoro-N-[1-[4-(4-methylphenyl)phthalazin-1-yl]pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 145962113
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]butan-1-one
CID 2952822
Cyclohexyl-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 2953176
1-(4-Butyrylpiperazin-1-yl)-4-(4-methylphenyl)phthalazine
CID 6413099
Mlkl-IN-2
CID 7593182

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 46891247) is [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(C(C)(C)C)cc2)c2ccccc12.
What is the InChIKey of [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is VRSCFUXNCAWXED-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N4O/c1-21-20-33(29(35)23-10-6-5-7-11-23)18-19-34(21)28-26-13-9-8-12-25(26)27(31-32-28)22-14-16-24(17-15-22)30(2,3)4/h5-17,21H,18-20H2,1-4H3/t21-/m1/s1.
What are the key properties of [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 464.61 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[4-(4-tert-butylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 46891247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).