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

C27H26N8O4 — CID 167593170

IUPAC[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone
SMILESC=C1CN(C(=O)c2ccc(COc3nn4c(-c5cc(COC)on5)nnc4c4ccccc34)nc2)CCN1C
InChIInChI=1S/C27H26N8O4/c1-17-14-34(11-10-33(17)2)27(36)18-8-9-19(28-13-18)15-38-26-22-7-5-4-6-21(22)24-29-30-25(35(24)31-26)23-12-20(16-37-3)39-32-23/h4-9,12-13H,1,10-11,14-16H2,2-3H3
InChIKeyAASKTKDXKVLQGM-UHFFFAOYSA-N
MW526.56 g/mol
LogP2.95
Rot. Bonds7

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

[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone (PubChem CID 167593170) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone
PubChem CID167593170
Molecular FormulaC27H26N8O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone
SMILESC=C1CN(C(=O)c2ccc(COc3nn4c(-c5cc(COC)on5)nnc4c4ccccc34)nc2)CCN1C
InChIInChI=1S/C27H26N8O4/c1-17-14-34(11-10-33(17)2)27(36)18-8-9-19(28-13-18)15-38-26-22-7-5-4-6-21(22)24-29-30-25(35(24)31-26)23-12-20(16-37-3)39-32-23/h4-9,12-13H,1,10-11,14-16H2,2-3H3
InChIKeyAASKTKDXKVLQGM-UHFFFAOYSA-N
XLogP2.95
TPSA124.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone?
The IUPAC name of [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone (CID 167593170) is [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone?
The canonical SMILES for [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone is C=C1CN(C(=O)c2ccc(COc3nn4c(-c5cc(COC)on5)nnc4c4ccccc34)nc2)CCN1C.
What is the InChIKey of [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone?
The InChIKey is AASKTKDXKVLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4/c1-17-14-34(11-10-33(17)2)27(36)18-8-9-19(28-13-18)15-38-26-22-7-5-4-6-21(22)24-29-30-25(35(24)31-26)23-12-20(16-37-3)39-32-23/h4-9,12-13H,1,10-11,14-16H2,2-3H3.
What are the key properties of [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone?
[6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone has a molecular weight of 526.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[3-[5-(methoxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(4-methyl-3-methylidenepiperazin-1-yl)methanone is sourced from PubChem (CID 167593170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).