(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C19H25N3O2S — CID 97214451

IUPAC(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCCN3C[C@@H]2C)c2cccnc12
InChIInChI=1S/C19H25N3O2S/c1-14-8-9-18(17-7-5-10-20-19(14)17)25(23,24)22-13-16-6-3-4-11-21(16)12-15(22)2/h5,7-10,15-16H,3-4,6,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyTYYKEUDIOMVTBQ-HOTGVXAUSA-N
MW359.50 g/mol
LogP2.79
Rot. Bonds2

About (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 97214451) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID97214451
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCCN3C[C@@H]2C)c2cccnc12
InChIInChI=1S/C19H25N3O2S/c1-14-8-9-18(17-7-5-10-20-19(14)17)25(23,24)22-13-16-6-3-4-11-21(16)12-15(22)2/h5,7-10,15-16H,3-4,6,11-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyTYYKEUDIOMVTBQ-HOTGVXAUSA-N
XLogP2.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 97214451) is (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCCN3C[C@@H]2C)c2cccnc12.
What is the InChIKey of (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is TYYKEUDIOMVTBQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-14-8-9-18(17-7-5-10-20-19(14)17)25(23,24)22-13-16-6-3-4-11-21(16)12-15(22)2/h5,7-10,15-16H,3-4,6,11-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 359.50 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9aS)-3-methyl-2-(8-methylquinolin-5-yl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 97214451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).