2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol

C25H32N2O3 — CID 134847998

IUPAC2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol
SMILESCOC1=N[C@](Cc2ccccc2)(C(C)(C)O)C(OCc2ccccc2)=N[C@H]1C(C)C
InChIInChI=1S/C25H32N2O3/c1-18(2)21-22(29-5)27-25(24(3,4)28,16-19-12-8-6-9-13-19)23(26-21)30-17-20-14-10-7-11-15-20/h6-15,18,21,28H,16-17H2,1-5H3/t21-,25-/m0/s1
InChIKeyUHHUQNBHOUJUIO-OFVILXPXSA-N
MW408.54 g/mol
LogP4.44
Rot. Bonds6

About 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol

2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol (PubChem CID 134847998) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol
PubChem CID134847998
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol
SMILESCOC1=N[C@](Cc2ccccc2)(C(C)(C)O)C(OCc2ccccc2)=N[C@H]1C(C)C
InChIInChI=1S/C25H32N2O3/c1-18(2)21-22(29-5)27-25(24(3,4)28,16-19-12-8-6-9-13-19)23(26-21)30-17-20-14-10-7-11-15-20/h6-15,18,21,28H,16-17H2,1-5H3/t21-,25-/m0/s1
InChIKeyUHHUQNBHOUJUIO-OFVILXPXSA-N
XLogP4.44
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol?
The IUPAC name of 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol (CID 134847998) is 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol is COC1=N[C@](Cc2ccccc2)(C(C)(C)O)C(OCc2ccccc2)=N[C@H]1C(C)C.
What is the InChIKey of 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol?
The InChIKey is UHHUQNBHOUJUIO-OFVILXPXSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18(2)21-22(29-5)27-25(24(3,4)28,16-19-12-8-6-9-13-19)23(26-21)30-17-20-14-10-7-11-15-20/h6-15,18,21,28H,16-17H2,1-5H3/t21-,25-/m0/s1.
What are the key properties of 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol?
2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol has a molecular weight of 408.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-benzyl-3-methoxy-6-phenylmethoxy-2-propan-2-yl-2H-pyrazin-5-yl]propan-2-ol is sourced from PubChem (CID 134847998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).