2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol

C25H22N6O3 — CID 139161129

IUPAC2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol
SMILESCO[C@@H]1N(c2ccccn2)N=C(c2ccccc2O)N(c2ccccn2)N1c1ccccc1O
InChIInChI=1S/C25H22N6O3/c1-34-25-29(22-14-6-8-16-26-22)28-24(18-10-2-4-12-20(18)32)31(23-15-7-9-17-27-23)30(25)19-11-3-5-13-21(19)33/h2-17,25,32-33H,1H3/t25-/m1/s1
InChIKeyLAGSFTBCUQBMBO-RUZDIDTESA-N
MW454.49 g/mol
LogP3.93
Rot. Bonds5

About 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol

2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol (PubChem CID 139161129) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol.

Molecular Properties

Compound Name2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol
PubChem CID139161129
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol
SMILESCO[C@@H]1N(c2ccccn2)N=C(c2ccccc2O)N(c2ccccn2)N1c1ccccc1O
InChIInChI=1S/C25H22N6O3/c1-34-25-29(22-14-6-8-16-26-22)28-24(18-10-2-4-12-20(18)32)31(23-15-7-9-17-27-23)30(25)19-11-3-5-13-21(19)33/h2-17,25,32-33H,1H3/t25-/m1/s1
InChIKeyLAGSFTBCUQBMBO-RUZDIDTESA-N
XLogP3.93
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol?
The IUPAC name of 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol (CID 139161129) is 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol.
What is the SMILES notation for 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol?
The canonical SMILES for 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol is CO[C@@H]1N(c2ccccn2)N=C(c2ccccc2O)N(c2ccccn2)N1c1ccccc1O.
What is the InChIKey of 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol?
The InChIKey is LAGSFTBCUQBMBO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22N6O3/c1-34-25-29(22-14-6-8-16-26-22)28-24(18-10-2-4-12-20(18)32)31(23-15-7-9-17-27-23)30(25)19-11-3-5-13-21(19)33/h2-17,25,32-33H,1H3/t25-/m1/s1.
What are the key properties of 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol?
2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol has a molecular weight of 454.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2-(2-hydroxyphenyl)-3-methoxy-1,4-dipyridin-2-yl-3H-1,2,4,5-tetrazin-6-yl]phenol is sourced from PubChem (CID 139161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).