6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid

C22H25N7O4 — CID 123268540

IUPAC6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)nn1
InChIInChI=1S/C22H25N7O4/c30-20(17-5-6-18(22(31)32)24-23-17)14-2-1-7-29(13-14)21-16-4-3-15(12-19(16)25-27-26-21)28-8-10-33-11-9-28/h3-6,12,14,20,30H,1-2,7-11,13H2,(H,31,32)
InChIKeyIQCLRBUDZHUJFV-UHFFFAOYSA-N
MW451.49 g/mol
LogP1.30
Rot. Bonds5

About 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid

6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid (PubChem CID 123268540) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid
PubChem CID123268540
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)nn1
InChIInChI=1S/C22H25N7O4/c30-20(17-5-6-18(22(31)32)24-23-17)14-2-1-7-29(13-14)21-16-4-3-15(12-19(16)25-27-26-21)28-8-10-33-11-9-28/h3-6,12,14,20,30H,1-2,7-11,13H2,(H,31,32)
InChIKeyIQCLRBUDZHUJFV-UHFFFAOYSA-N
XLogP1.30
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid (CID 123268540) is 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(C(O)C2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)nn1.
What is the InChIKey of 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid?
The InChIKey is IQCLRBUDZHUJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c30-20(17-5-6-18(22(31)32)24-23-17)14-2-1-7-29(13-14)21-16-4-3-15(12-19(16)25-27-26-21)28-8-10-33-11-9-28/h3-6,12,14,20,30H,1-2,7-11,13H2,(H,31,32).
What are the key properties of 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid?
6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-[1-(7-morpholin-4-yl-1,2,3-benzotriazin-4-yl)piperidin-3-yl]methyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 123268540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).