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

C25H41N3O2 — CID 69466346

IUPAC2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)c1
InChIInChI=1S/C25H41N3O2/c1-29-25-8-5-7-22(17-25)18-27-14-15-28-19-23(9-10-24(28)20-27)21-30-16-6-13-26-11-3-2-4-12-26/h5,7-8,17,23-24H,2-4,6,9-16,18-21H2,1H3
InChIKeyATFAZFZMLIUCGT-UHFFFAOYSA-N
MW415.62 g/mol
LogP3.48
Rot. Bonds9

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

2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 69466346) has the molecular formula C25H41N3O2 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID69466346
Molecular FormulaC25H41N3O2
Molecular Weight415.62 g/mol
Exact Mass415.32
IUPAC Name2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1cccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)c1
InChIInChI=1S/C25H41N3O2/c1-29-25-8-5-7-22(17-25)18-27-14-15-28-19-23(9-10-24(28)20-27)21-30-16-6-13-26-11-3-2-4-12-26/h5,7-8,17,23-24H,2-4,6,9-16,18-21H2,1H3
InChIKeyATFAZFZMLIUCGT-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

2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175
2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
(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
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
CID 99928489
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
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
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
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866

Frequently Asked Questions

What is the IUPAC name of 2-[(3-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-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 69466346) is 2-[(3-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-[(3-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-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1cccc(CN2CCN3CC(COCCCN4CCCCC4)CCC3C2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is ATFAZFZMLIUCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O2/c1-29-25-8-5-7-22(17-25)18-27-14-15-28-19-23(9-10-24(28)20-27)21-30-16-6-13-26-11-3-2-4-12-26/h5,7-8,17,23-24H,2-4,6,9-16,18-21H2,1H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[(3-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-[(3-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 69466346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).