(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C18H24N2O2S — CID 124831974

IUPAC(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2O2S/c21-23(22,18-9-8-15-5-1-2-6-16(15)13-18)20-12-11-19-10-4-3-7-17(19)14-20/h1-2,5-6,13,17H,3-4,7-12,14H2/t17-/m0/s1
InChIKeyCGWQRUPPHMVIAI-KRWDZBQOSA-N
MW332.47 g/mol
LogP2.47
Rot. Bonds2

About (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 124831974) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID124831974
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C18H24N2O2S/c21-23(22,18-9-8-15-5-1-2-6-16(15)13-18)20-12-11-19-10-4-3-7-17(19)14-20/h1-2,5-6,13,17H,3-4,7-12,14H2/t17-/m0/s1
InChIKeyCGWQRUPPHMVIAI-KRWDZBQOSA-N
XLogP2.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 124831974) is (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is O=S(=O)(C1=Cc2ccccc2CC1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is CGWQRUPPHMVIAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N2O2S/c21-23(22,18-9-8-15-5-1-2-6-16(15)13-18)20-12-11-19-10-4-3-7-17(19)14-20/h1-2,5-6,13,17H,3-4,7-12,14H2/t17-/m0/s1.
What are the key properties of (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 332.47 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 124831974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).