1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine

C23H22N6 — CID 3241963

IUPAC1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
SMILESc1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C23H22N6/c1-2-8-20-19(7-1)21(16-18-6-5-10-24-17-18)26-27-23(20)29-14-12-28(13-15-29)22-9-3-4-11-25-22/h1-11,17H,12-16H2
InChIKeyMOPNKSIIJXWTMS-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.34
Rot. Bonds4

About 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine

1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine (PubChem CID 3241963) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
PubChem CID3241963
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine
SMILESc1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C23H22N6/c1-2-8-20-19(7-1)21(16-18-6-5-10-24-17-18)26-27-23(20)29-14-12-28(13-15-29)22-9-3-4-11-25-22/h1-11,17H,12-16H2
InChIKeyMOPNKSIIJXWTMS-UHFFFAOYSA-N
XLogP3.34
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine?
The IUPAC name of 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine (CID 3241963) is 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine is c1ccc(N2CCN(c3nnc(Cc4cccnc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine?
The InChIKey is MOPNKSIIJXWTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-2-8-20-19(7-1)21(16-18-6-5-10-24-17-18)26-27-23(20)29-14-12-28(13-15-29)22-9-3-4-11-25-22/h1-11,17H,12-16H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine?
1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine has a molecular weight of 382.47 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)phthalazine is sourced from PubChem (CID 3241963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).