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

C16H21N3O2 — CID 57021051

IUPAC[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESOC[C@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H21N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,12-13,20H,5-11H2/t12-,13+/m0/s1
InChIKeyXVDVTIJHSFDVIE-QWHCGFSZSA-N
MW287.36 g/mol
LogP1.72
Rot. Bonds2

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

[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (PubChem CID 57021051) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.

Molecular Properties

Compound Name[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
PubChem CID57021051
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESOC[C@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C16H21N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,12-13,20H,5-11H2/t12-,13+/m0/s1
InChIKeyXVDVTIJHSFDVIE-QWHCGFSZSA-N
XLogP1.72
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 22491366
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
[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanamine
CID 18629690
2-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]ethanamine
CID 11130376
[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
3-[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]propyl methanesulfonate
CID 57101327
[5-[[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-chlorophenyl]methanol
CID 22972874
[3-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-4-methylphenyl]methanol
CID 22491422
(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-7-carbaldehyde
CID 10946041
2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
CID 18628992
3-[(7R,9aR)-7-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677532
3-[(7R,9aR)-7-[[5-(piperidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
CID 142677536

Frequently Asked Questions

What is the IUPAC name of [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The IUPAC name of [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (CID 57021051) is [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.
What is the SMILES notation for [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The canonical SMILES for [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is OC[C@H]1CC[C@@H]2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The InChIKey is XVDVTIJHSFDVIE-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-11-12-5-6-13-10-19(8-7-18(13)9-12)16-14-3-1-2-4-15(14)21-17-16/h1-4,12-13,20H,5-11H2/t12-,13+/m0/s1.
What are the key properties of [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
[(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol has a molecular weight of 287.36 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9aR)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is sourced from PubChem (CID 57021051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).