2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C15H27BrN2O — CID 79934939

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESBrCC1(CN2CCN3CCCCC3C2)CCOCC1
InChIInChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-7-8-18-6-2-1-3-14(18)11-17/h14H,1-13H2
InChIKeyMMQOUKVNFHLLIU-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.35
Rot. Bonds3

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79934939) has the molecular formula C15H27BrN2O and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79934939
Molecular FormulaC15H27BrN2O
Molecular Weight331.30 g/mol
Exact Mass330.13
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESBrCC1(CN2CCN3CCCCC3C2)CCOCC1
InChIInChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-7-8-18-6-2-1-3-14(18)11-17/h14H,1-13H2
InChIKeyMMQOUKVNFHLLIU-UHFFFAOYSA-N
XLogP2.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79934939) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is BrCC1(CN2CCN3CCCCC3C2)CCOCC1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is MMQOUKVNFHLLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN2O/c16-12-15(4-9-19-10-5-15)13-17-7-8-18-6-2-1-3-14(18)11-17/h14H,1-13H2.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 331.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).