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

C23H24N4O2 — CID 18628992

IUPAC2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C23H24N4O2/c24-13-18-5-1-3-7-21(18)28-16-17-9-10-19-15-27(12-11-26(19)14-17)23-20-6-2-4-8-22(20)29-25-23/h1-8,17,19H,9-12,14-16H2
InChIKeyJFEKJLXQYPJXJK-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.68
Rot. Bonds4

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

2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile (PubChem CID 18628992) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
PubChem CID18628992
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C23H24N4O2/c24-13-18-5-1-3-7-21(18)28-16-17-9-10-19-15-27(12-11-26(19)14-17)23-20-6-2-4-8-22(20)29-25-23/h1-8,17,19H,9-12,14-16H2
InChIKeyJFEKJLXQYPJXJK-UHFFFAOYSA-N
XLogP3.68
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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,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
[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-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
CID 22491366
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-[(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-[(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
3-[(7R,9aR)-7-[[6-(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 142677496
[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-[(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
N-[[6-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-3-pyridinyl]methyl]cyclopropanamine
CID 69290054

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile?
The IUPAC name of 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) is 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile is N#Cc1ccccc1OCC1CCC2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile?
The InChIKey is JFEKJLXQYPJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c24-13-18-5-1-3-7-21(18)28-16-17-9-10-19-15-27(12-11-26(19)14-17)23-20-6-2-4-8-22(20)29-25-23/h1-8,17,19H,9-12,14-16H2.
What are the key properties of 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile?
2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile has a molecular weight of 388.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]benzonitrile is sourced from PubChem (CID 18628992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).