1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine

C28H29N5O2 — CID 59240598

IUPAC1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESCC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)OCCO1
InChIInChI=1S/C28H29N5O2/c1-28(34-17-18-35-28)22-11-12-26(29-20-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3
InChIKeyGLJLKKBPABDQKL-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.16
Rot. Bonds5

About 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine

1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine (PubChem CID 59240598) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
PubChem CID59240598
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESCC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)OCCO1
InChIInChI=1S/C28H29N5O2/c1-28(34-17-18-35-28)22-11-12-26(29-20-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3
InChIKeyGLJLKKBPABDQKL-UHFFFAOYSA-N
XLogP4.16
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine (CID 59240598) is 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine is CC1(c2ccc(N3CCN(c4nnc(Cc5ccccc5)c5ccccc45)CC3)nc2)OCCO1.
What is the InChIKey of 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The InChIKey is GLJLKKBPABDQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-28(34-17-18-35-28)22-11-12-26(29-20-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3.
What are the key properties of 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine?
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine has a molecular weight of 467.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 59240598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).