3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde

C16H28N2O2 — CID 79924585

IUPAC3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde
SMILESCC1CN2CCCCC2CN1CC1(C=O)CCCOC1
InChIInChI=1S/C16H28N2O2/c1-14-9-17-7-3-2-5-15(17)10-18(14)11-16(12-19)6-4-8-20-13-16/h12,14-15H,2-11,13H2,1H3
InChIKeyHNVQKDDUZGVBED-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.54
Rot. Bonds3

About 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde

3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde (PubChem CID 79924585) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde
PubChem CID79924585
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde
SMILESCC1CN2CCCCC2CN1CC1(C=O)CCCOC1
InChIInChI=1S/C16H28N2O2/c1-14-9-17-7-3-2-5-15(17)10-18(14)11-16(12-19)6-4-8-20-13-16/h12,14-15H,2-11,13H2,1H3
InChIKeyHNVQKDDUZGVBED-UHFFFAOYSA-N
XLogP1.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde (CID 79924585) is 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde is CC1CN2CCCCC2CN1CC1(C=O)CCCOC1.
What is the InChIKey of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde?
The InChIKey is HNVQKDDUZGVBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-14-9-17-7-3-2-5-15(17)10-18(14)11-16(12-19)6-4-8-20-13-16/h12,14-15H,2-11,13H2,1H3.
What are the key properties of 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde?
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde has a molecular weight of 280.41 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 79924585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).