4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine

C29H33N5 — CID 25066927

IUPAC4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine
SMILESCc1ccc2c(Cc3ccncc3)nnc(N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c2c1
InChIInChI=1S/C29H33N5/c1-21-5-10-25-26(19-21)28(32-31-27(25)20-22-11-13-30-14-12-22)34-17-15-33(16-18-34)24-8-6-23(7-9-24)29(2,3)4/h5-14,19H,15-18,20H2,1-4H3
InChIKeySDIWFGXIDYJTIS-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.55
Rot. Bonds4

About 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine

4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine (PubChem CID 25066927) has the molecular formula C29H33N5 and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine
PubChem CID25066927
Molecular FormulaC29H33N5
Molecular Weight451.62 g/mol
Exact Mass451.27
IUPAC Name4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine
SMILESCc1ccc2c(Cc3ccncc3)nnc(N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c2c1
InChIInChI=1S/C29H33N5/c1-21-5-10-25-26(19-21)28(32-31-27(25)20-22-11-13-30-14-12-22)34-17-15-33(16-18-34)24-8-6-23(7-9-24)29(2,3)4/h5-14,19H,15-18,20H2,1-4H3
InChIKeySDIWFGXIDYJTIS-UHFFFAOYSA-N
XLogP5.55
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine?
The IUPAC name of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine (CID 25066927) is 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine is Cc1ccc2c(Cc3ccncc3)nnc(N3CCN(c4ccc(C(C)(C)C)cc4)CC3)c2c1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine?
The InChIKey is SDIWFGXIDYJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5/c1-21-5-10-25-26(19-21)28(32-31-27(25)20-22-11-13-30-14-12-22)34-17-15-33(16-18-34)24-8-6-23(7-9-24)29(2,3)4/h5-14,19H,15-18,20H2,1-4H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine?
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine has a molecular weight of 451.62 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine is sourced from PubChem (CID 25066927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).