[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

C29H29N7O6S — CID 129234576

IUPAC[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1)N1CCS(=O)CC1
InChIInChI=1S/C29H29N7O6S/c37-29(35-10-13-43(38)14-11-35)19-8-9-20(30-16-19)17-41-28-23-6-2-1-5-22(23)26-31-32-27(36(26)33-28)24-15-21(42-34-24)18-40-25-7-3-4-12-39-25/h1-2,5-6,8-9,15-16,25H,3-4,7,10-14,17-18H2
InChIKeyBBVOZTUOBPPLSD-UHFFFAOYSA-N
MW603.66 g/mol
LogP3.15
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone

[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 129234576) has the molecular formula C29H29N7O6S and a molecular weight of 603.66 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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID129234576
Molecular FormulaC29H29N7O6S
Molecular Weight603.66 g/mol
Exact Mass603.19
IUPAC Name[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1)N1CCS(=O)CC1
InChIInChI=1S/C29H29N7O6S/c37-29(35-10-13-43(38)14-11-35)19-8-9-20(30-16-19)17-41-28-23-6-2-1-5-22(23)26-31-32-27(36(26)33-28)24-15-21(42-34-24)18-40-25-7-3-4-12-39-25/h1-2,5-6,8-9,15-16,25H,3-4,7,10-14,17-18H2
InChIKeyBBVOZTUOBPPLSD-UHFFFAOYSA-N
XLogP3.15
TPSA147.07 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone 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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 129234576) is [6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is O=C(c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1)N1CCS(=O)CC1.
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is BBVOZTUOBPPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O6S/c37-29(35-10-13-43(38)14-11-35)19-8-9-20(30-16-19)17-41-28-23-6-2-1-5-22(23)26-31-32-27(36(26)33-28)24-15-21(42-34-24)18-40-25-7-3-4-12-39-25/h1-2,5-6,8-9,15-16,25H,3-4,7,10-14,17-18H2.
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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 603.66 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 12 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]-3-pyridinyl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 129234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).