[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol

C23H27N3O3 — CID 22491362

IUPAC[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
SMILESOCc1cccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C23H27N3O3/c27-15-17-4-3-5-20(12-17)28-16-18-8-9-19-14-26(11-10-25(19)13-18)23-21-6-1-2-7-22(21)29-24-23/h1-7,12,18-19,27H,8-11,13-16H2
InChIKeyVFWSYXAJBRSOMY-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.30
Rot. Bonds5

About [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol

[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol (PubChem CID 22491362) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
PubChem CID22491362
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol
SMILESOCc1cccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1
InChIInChI=1S/C23H27N3O3/c27-15-17-4-3-5-20(12-17)28-16-18-8-9-19-14-26(11-10-25(19)13-18)23-21-6-1-2-7-22(21)29-24-23/h1-7,12,18-19,27H,8-11,13-16H2
InChIKeyVFWSYXAJBRSOMY-UHFFFAOYSA-N
XLogP3.30
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol?
The IUPAC name of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol (CID 22491362) is [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol.
What is the SMILES notation for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol?
The canonical SMILES for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol is OCc1cccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)c1.
What is the InChIKey of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol?
The InChIKey is VFWSYXAJBRSOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-15-17-4-3-5-20(12-17)28-16-18-8-9-19-14-26(11-10-25(19)13-18)23-21-6-1-2-7-22(21)29-24-23/h1-7,12,18-19,27H,8-11,13-16H2.
What are the key properties of [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol?
[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol has a molecular weight of 393.49 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methanol is sourced from PubChem (CID 22491362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).