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

C24H38FN3O — CID 69465221

IUPAC(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CC[C@H]3C2)cc1
InChIInChI=1S/C24H38FN3O/c25-23-8-5-21(6-9-23)17-27-14-15-28-18-22(7-10-24(28)19-27)20-29-16-4-13-26-11-2-1-3-12-26/h5-6,8-9,22,24H,1-4,7,10-20H2/t22?,24-/m0/s1
InChIKeyAENULKNWCCEQIU-GITCGBDTSA-N
MW403.59 g/mol
LogP3.61
Rot. Bonds8

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

(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 69465221) has the molecular formula C24H38FN3O and a molecular weight of 403.59 g/mol. Its IUPAC name is (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID69465221
Molecular FormulaC24H38FN3O
Molecular Weight403.59 g/mol
Exact Mass403.30
IUPAC Name(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CC[C@H]3C2)cc1
InChIInChI=1S/C24H38FN3O/c25-23-8-5-21(6-9-23)17-27-14-15-28-18-22(7-10-24(28)19-27)20-29-16-4-13-26-11-2-1-3-12-26/h5-6,8-9,22,24H,1-4,7,10-20H2/t22?,24-/m0/s1
InChIKeyAENULKNWCCEQIU-GITCGBDTSA-N
XLogP3.61
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466097
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-[(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
(1S,5R)-3-[(4-chlorophenyl)methyl]-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 11631928
1-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethyl]azepane
CID 110826346
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
3-(naphthalen-2-ylmethyl)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexane
CID 73009617
(8aR)-2-cyclohexyl-7-[(4-fluorophenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537121
5-[[(1S,5R)-6-(3-piperidin-1-ylpropoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzene-1,3-diol
CID 11530588
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (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) is (9aS)-2-[(4-fluorophenyl)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 (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Fc1ccc(CN2CCN3CC(COCCCN4CCCCC4)CC[C@H]3C2)cc1.
What is the InChIKey of (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is AENULKNWCCEQIU-GITCGBDTSA-N. The full InChI is InChI=1S/C24H38FN3O/c25-23-8-5-21(6-9-23)17-27-14-15-28-18-22(7-10-24(28)19-27)20-29-16-4-13-26-11-2-1-3-12-26/h5-6,8-9,22,24H,1-4,7,10-20H2/t22?,24-/m0/s1.
What are the key properties of (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 403.59 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(4-fluorophenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 69465221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).