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

C27H45N3O3S — CID 11591276

IUPAC7-[3-(2,6-dimethylpiperidin-1-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CCCC(C)N1CCCOCC1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1
InChIInChI=1S/C27H45N3O3S/c1-22-6-4-7-23(2)30(22)14-5-17-33-21-25-8-11-26-20-28(15-16-29(26)19-25)18-24-9-12-27(13-10-24)34(3,31)32/h9-10,12-13,22-23,25-26H,4-8,11,14-21H2,1-3H3
InChIKeyOKQHOSDIIFXBJO-UHFFFAOYSA-N
MW491.74 g/mol
LogP3.66
Rot. Bonds9

About 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

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 (PubChem CID 11591276) has the molecular formula C27H45N3O3S and a molecular weight of 491.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[3-(2,6-dimethylpiperidin-1-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID11591276
Molecular FormulaC27H45N3O3S
Molecular Weight491.74 g/mol
Exact Mass491.32
IUPAC Name7-[3-(2,6-dimethylpiperidin-1-yl)propoxymethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CCCC(C)N1CCCOCC1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1
InChIInChI=1S/C27H45N3O3S/c1-22-6-4-7-23(2)30(22)14-5-17-33-21-25-8-11-26-20-28(15-16-29(26)19-25)18-24-9-12-27(13-10-24)34(3,31)32/h9-10,12-13,22-23,25-26H,4-8,11,14-21H2,1-3H3
InChIKeyOKQHOSDIIFXBJO-UHFFFAOYSA-N
XLogP3.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[(4-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69469175
(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
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
2-[(3-methoxyphenyl)methyl]-7-(3-piperidin-1-ylpropoxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 69466346
(1S,5R)-6-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133109803
5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pentanamide
CID 174927371
N-methyl-1-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62513794
(7S,8aS)-7-(cyclopropylmethoxy)-2-[(4-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124794592
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methanol
CID 122463493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCCC(C)N1CCCOCC1CCC2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1.
What is the InChIKey of 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?
The InChIKey is OKQHOSDIIFXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O3S/c1-22-6-4-7-23(2)30(22)14-5-17-33-21-25-8-11-26-20-28(15-16-29(26)19-25)18-24-9-12-27(13-10-24)34(3,31)32/h9-10,12-13,22-23,25-26H,4-8,11,14-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 491.74 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11591276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).