7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C23H37N3O3S — CID 90742559

IUPAC7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCCOC(C1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1)N1CCC1
InChIInChI=1S/C23H37N3O3S/c1-3-15-29-23(25-11-4-12-25)20-7-8-21-18-24(13-14-26(21)17-20)16-19-5-9-22(10-6-19)30(2,27)28/h5-6,9-10,20-21,23H,3-4,7-8,11-18H2,1-2H3
InChIKeyIGKMEDFUNRRUHY-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.44
Rot. Bonds8

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

7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 90742559) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID90742559
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCCCOC(C1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1)N1CCC1
InChIInChI=1S/C23H37N3O3S/c1-3-15-29-23(25-11-4-12-25)20-7-8-21-18-24(13-14-26(21)17-20)16-19-5-9-22(10-6-19)30(2,27)28/h5-6,9-10,20-21,23H,3-4,7-8,11-18H2,1-2H3
InChIKeyIGKMEDFUNRRUHY-UHFFFAOYSA-N
XLogP2.44
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 90742559) is 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CCCOC(C1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1)N1CCC1.
What is the InChIKey of 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is IGKMEDFUNRRUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-3-15-29-23(25-11-4-12-25)20-7-8-21-18-24(13-14-26(21)17-20)16-19-5-9-22(10-6-19)30(2,27)28/h5-6,9-10,20-21,23H,3-4,7-8,11-18H2,1-2H3.
What are the key properties of 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 435.63 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[azetidin-1-yl(propoxy)methyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 90742559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).