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

C17H24N4O — CID 11130376

IUPAC2-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]ethanamine
SMILESNCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C17H24N4O/c18-8-7-13-5-6-14-12-21(10-9-20(14)11-13)17-15-3-1-2-4-16(15)22-19-17/h1-4,13-14H,5-12,18H2/t13-,14-/m0/s1
InChIKeyJKXRUQHARAWHTR-KBPBESRZSA-N
MW300.41 g/mol
LogP2.08
Rot. Bonds3

About 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

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 (PubChem CID 11130376) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]ethanamine
PubChem CID11130376
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-[(7S,9aS)-2-(1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]ethanamine
SMILESNCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1
InChIInChI=1S/C17H24N4O/c18-8-7-13-5-6-14-12-21(10-9-20(14)11-13)17-15-3-1-2-4-16(15)22-19-17/h1-4,13-14H,5-12,18H2/t13-,14-/m0/s1
InChIKeyJKXRUQHARAWHTR-KBPBESRZSA-N
XLogP2.08
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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]methanamine
CID 18629690
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
[(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]methanol
CID 22491366
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
(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-[[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC[C@@H]1CC[C@H]2CN(c3noc4ccccc34)CCN2C1.
What is the InChIKey of 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?
The InChIKey is JKXRUQHARAWHTR-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24N4O/c18-8-7-13-5-6-14-12-21(10-9-20(14)11-13)17-15-3-1-2-4-16(15)22-19-17/h1-4,13-14H,5-12,18H2/t13-,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 300.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11130376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).