6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole

C22H21N5O3 — CID 177223477

IUPAC6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
SMILESCn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1
InChIInChI=1S/C14H13N3O3.C8H8N2/c18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h1-5,8,19H,6-7,9H2;2-6H,1H3
InChIKeyGAGHDKSVRFSZPM-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.18
Rot. Bonds2

About 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole

6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole (PubChem CID 177223477) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole.

Molecular Properties

Compound Name6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
PubChem CID177223477
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole
SMILESCn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1
InChIInChI=1S/C14H13N3O3.C8H8N2/c18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h1-5,8,19H,6-7,9H2;2-6H,1H3
InChIKeyGAGHDKSVRFSZPM-UHFFFAOYSA-N
XLogP2.18
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The IUPAC name of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole (CID 177223477) is 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole.
What is the SMILES notation for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The canonical SMILES for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole is Cn1ncc2ccccc21.O=C1c2c(O)c(=O)cnn2CCN1Cc1ccccc1.
What is the InChIKey of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
The InChIKey is GAGHDKSVRFSZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3.C8H8N2/c18-11-8-15-17-7-6-16(14(20)12(17)13(11)19)9-10-4-2-1-3-5-10;1-10-8-5-3-2-4-7(8)6-9-10/h1-5,8,19H,6-7,9H2;2-6H,1H3.
What are the key properties of 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole?
6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole has a molecular weight of 403.44 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;1-methylindazole is sourced from PubChem (CID 177223477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).