methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate

C22H18N6O5 — CID 175878042

IUPACmethyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ncccc4C(=O)OC)nn23)no1
InChIInChI=1S/C22H18N6O5/c1-30-11-13-10-17(27-33-13)20-25-24-19-14-6-3-4-7-15(14)21(26-28(19)20)32-12-18-16(22(29)31-2)8-5-9-23-18/h3-10H,11-12H2,1-2H3
InChIKeyFIFZGVMBLHKKFG-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.84
Rot. Bonds7

About methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate

methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate (PubChem CID 175878042) has the molecular formula C22H18N6O5 and a molecular weight of 446.42 g/mol. Its IUPAC name is methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate
PubChem CID175878042
Molecular FormulaC22H18N6O5
Molecular Weight446.42 g/mol
Exact Mass446.13
IUPAC Namemethyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate
SMILESCOCc1cc(-c2nnc3c4ccccc4c(OCc4ncccc4C(=O)OC)nn23)no1
InChIInChI=1S/C22H18N6O5/c1-30-11-13-10-17(27-33-13)20-25-24-19-14-6-3-4-7-15(14)21(26-28(19)20)32-12-18-16(22(29)31-2)8-5-9-23-18/h3-10H,11-12H2,1-2H3
InChIKeyFIFZGVMBLHKKFG-UHFFFAOYSA-N
XLogP2.84
TPSA126.76 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate (CID 175878042) is methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate is COCc1cc(-c2nnc3c4ccccc4c(OCc4ncccc4C(=O)OC)nn23)no1.
What is the InChIKey of methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate?
The InChIKey is FIFZGVMBLHKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c1-30-11-13-10-17(27-33-13)20-25-24-19-14-6-3-4-7-15(14)21(26-28(19)20)32-12-18-16(22(29)31-2)8-5-9-23-18/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate?
methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]pyridine-3-carboxylate is sourced from PubChem (CID 175878042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).