4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine

C22H35N3O2 — CID 99928489

IUPAC4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
SMILESc1cc(CN2CCN3CCCC[C@@H]3C2)cc(OCCCN2CCOCC2)c1
InChIInChI=1S/C22H35N3O2/c1-2-9-25-11-10-24(19-21(25)6-1)18-20-5-3-7-22(17-20)27-14-4-8-23-12-15-26-16-13-23/h3,5,7,17,21H,1-2,4,6,8-16,18-19H2/t21-/m1/s1
InChIKeyRTGROBDWYYWBBZ-OAQYLSRUSA-N
MW373.54 g/mol
LogP2.46
Rot. Bonds7

About 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine

4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine (PubChem CID 99928489) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
PubChem CID99928489
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine
SMILESc1cc(CN2CCN3CCCC[C@@H]3C2)cc(OCCCN2CCOCC2)c1
InChIInChI=1S/C22H35N3O2/c1-2-9-25-11-10-24(19-21(25)6-1)18-20-5-3-7-22(17-20)27-14-4-8-23-12-15-26-16-13-23/h3,5,7,17,21H,1-2,4,6,8-16,18-19H2/t21-/m1/s1
InChIKeyRTGROBDWYYWBBZ-OAQYLSRUSA-N
XLogP2.46
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.46
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

4-[2-[3-[[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]methyl]phenoxy]ethyl]morpholine
CID 99926332
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
4-[2-[3-[[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]methyl]phenoxy]ethyl]morpholine
CID 133117277
2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466346
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 124516544
1-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 91839442
(9aS)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124784718
4-[2-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]ethyl]morpholine
CID 77084965
4-[1-[(3-methylphenyl)methyl]piperidin-3-yl]morpholine
CID 172905640
(3aS,6aR)-2-[[3-(4-morpholin-4-ylbutoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol;formic acid
CID 154921317
1-methyl-4-[1-[(3-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 74248786

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine?
The IUPAC name of 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) is 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine is c1cc(CN2CCN3CCCC[C@@H]3C2)cc(OCCCN2CCOCC2)c1.
What is the InChIKey of 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine?
The InChIKey is RTGROBDWYYWBBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-2-9-25-11-10-24(19-21(25)6-1)18-20-5-3-7-22(17-20)27-14-4-8-23-12-15-26-16-13-23/h3,5,7,17,21H,1-2,4,6,8-16,18-19H2/t21-/m1/s1.
What are the key properties of 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine?
4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine has a molecular weight of 373.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]phenoxy]propyl]morpholine is sourced from PubChem (CID 99928489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).