3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol

C18H25N3O2 — CID 67703729

IUPAC3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol
SMILESOCCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C18H25N3O2/c22-11-3-4-14-7-8-15-13-21(10-9-20(15)12-14)18-16-5-1-2-6-17(16)23-19-18/h1-2,5-6,14-15,22H,3-4,7-13H2/t14-,15+/m1/s1
InChIKeyXYAXEPNLFMVJRU-CABCVRRESA-N
MW315.42 g/mol
LogP2.50
Rot. Bonds4

About 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol

3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol (PubChem CID 67703729) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol
PubChem CID67703729
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol
SMILESOCCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C18H25N3O2/c22-11-3-4-14-7-8-15-13-21(10-9-20(15)12-14)18-16-5-1-2-6-17(16)23-19-18/h1-2,5-6,14-15,22H,3-4,7-13H2/t14-,15+/m1/s1
InChIKeyXYAXEPNLFMVJRU-CABCVRRESA-N
XLogP2.50
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol?
The IUPAC name of 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol (CID 67703729) is 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol.
What is the SMILES notation for 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol?
The canonical SMILES for 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol is OCCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol?
The InChIKey is XYAXEPNLFMVJRU-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O2/c22-11-3-4-14-7-8-15-13-21(10-9-20(15)12-14)18-16-5-1-2-6-17(16)23-19-18/h1-2,5-6,14-15,22H,3-4,7-13H2/t14-,15+/m1/s1.
What are the key properties of 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol?
3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol has a molecular weight of 315.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propan-1-ol is sourced from PubChem (CID 67703729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).