6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid

C25H23N5O2 — CID 25065069

IUPAC6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
InChIKeyOKUDYOSQRBEFPD-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.64
Rot. Bonds5

About 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid

6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 25065069) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID25065069
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
InChIKeyOKUDYOSQRBEFPD-UHFFFAOYSA-N
XLogP3.64
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 25065069) is 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is OKUDYOSQRBEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32).
What are the key properties of 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 25065069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).