6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde

C25H22N6O5 — CID 153494807

IUPAC6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C25H22N6O5/c32-13-16-8-9-17(26-12-16)14-35-25-20-6-2-1-5-19(20)23-27-28-24(31(23)29-25)21-11-18(36-30-21)15-34-22-7-3-4-10-33-22/h1-2,5-6,8-9,11-13,22H,3-4,7,10,14-15H2
InChIKeyCCJKFXKQMFUAFF-UHFFFAOYSA-N
MW486.49 g/mol
LogP3.76
Rot. Bonds8

About 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde

6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde (PubChem CID 153494807) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
PubChem CID153494807
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC Name6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde
SMILESO=Cc1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C25H22N6O5/c32-13-16-8-9-17(26-12-16)14-35-25-20-6-2-1-5-19(20)23-27-28-24(31(23)29-25)21-11-18(36-30-21)15-34-22-7-3-4-10-33-22/h1-2,5-6,8-9,11-13,22H,3-4,7,10,14-15H2
InChIKeyCCJKFXKQMFUAFF-UHFFFAOYSA-N
XLogP3.76
TPSA126.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde (CID 153494807) is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde is O=Cc1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1.
What is the InChIKey of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
The InChIKey is CCJKFXKQMFUAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5/c32-13-16-8-9-17(26-12-16)14-35-25-20-6-2-1-5-19(20)23-27-28-24(31(23)29-25)21-11-18(36-30-21)15-34-22-7-3-4-10-33-22/h1-2,5-6,8-9,11-13,22H,3-4,7,10,14-15H2.
What are the key properties of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde?
6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde has a molecular weight of 486.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 153494807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).