(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione

C15H23N3O4 — CID 167808376

IUPAC(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione
SMILESCC1(C)CC(Cn2nc3n(c(=O)c2=O)C[C@@H](O)C3)C(C)(C)O1
InChIInChI=1S/C15H23N3O4/c1-14(2)6-9(15(3,4)22-14)7-18-13(21)12(20)17-8-10(19)5-11(17)16-18/h9-10,19H,5-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyIPDIEXXIGUXIQC-AXDSSHIGSA-N
MW309.37 g/mol
LogP-0.08
Rot. Bonds2

About (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione

(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione (PubChem CID 167808376) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione.

Molecular Properties

Compound Name(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione
PubChem CID167808376
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione
SMILESCC1(C)CC(Cn2nc3n(c(=O)c2=O)C[C@@H](O)C3)C(C)(C)O1
InChIInChI=1S/C15H23N3O4/c1-14(2)6-9(15(3,4)22-14)7-18-13(21)12(20)17-8-10(19)5-11(17)16-18/h9-10,19H,5-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyIPDIEXXIGUXIQC-AXDSSHIGSA-N
XLogP-0.08
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione?
The IUPAC name of (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione (CID 167808376) is (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione.
What is the SMILES notation for (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione?
The canonical SMILES for (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione is CC1(C)CC(Cn2nc3n(c(=O)c2=O)C[C@@H](O)C3)C(C)(C)O1.
What is the InChIKey of (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione?
The InChIKey is IPDIEXXIGUXIQC-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-14(2)6-9(15(3,4)22-14)7-18-13(21)12(20)17-8-10(19)5-11(17)16-18/h9-10,19H,5-8H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione?
(7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione has a molecular weight of 309.37 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-2-[(2,2,5,5-tetramethyloxolan-3-yl)methyl]-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazine-3,4-dione is sourced from PubChem (CID 167808376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).