2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C25H41N3O2 — CID 69469175

IUPAC2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)cc1
InChIInChI=1S/C25H41N3O2/c1-29-25-10-7-22(8-11-25)18-27-15-16-28-19-23(6-9-24(28)20-27)21-30-17-5-14-26-12-3-2-4-13-26/h7-8,10-11,23-24H,2-6,9,12-21H2,1H3
InChIKeyMFJPHADQRCCTKG-UHFFFAOYSA-N
MW415.62 g/mol
LogP3.48
Rot. Bonds9

About 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 69469175) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID69469175
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)cc1
InChIInChI=1S/C25H41N3O2/c1-29-25-10-7-22(8-11-25)18-27-15-16-28-19-23(6-9-24(28)20-27)21-30-17-5-14-26-12-3-2-4-13-26/h7-8,10-11,23-24H,2-6,9,12-21H2,1H3
InChIKeyMFJPHADQRCCTKG-UHFFFAOYSA-N
XLogP3.48
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69465221
2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466346
7-[3-(2,6-dimethylpiperidin-1-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 11591276
7-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 11540783
(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124794592
3-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-amine
CID 83982840
(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 11631928
[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 42253835
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
(3R)-3-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 129394219
3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 69469175) is 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is MFJPHADQRCCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-29-25-10-7-22(8-11-25)18-27-15-16-28-19-23(6-9-24(28)20-27)21-30-17-5-14-26-12-3-2-4-13-26/h7-8,10-11,23-24H,2-6,9,12-21H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 415.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 69469175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).