[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

C22H29N3O3S — CID 51426998

IUPAC[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@@H](C)[C@H]4CCCC[C@@H]43)=C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-15-8-10-17(11-9-15)19-14-21(24(3)29(27,28)23-19)22(26)25-13-12-16(2)18-6-4-5-7-20(18)25/h8-11,14,16,18,20H,4-7,12-13H2,1-3H3/t16-,18-,20+/m1/s1
InChIKeyFGFFGUWDGCADLG-POAQFYNOSA-N
MW415.56 g/mol
LogP3.29
Rot. Bonds2

About [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone

[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (PubChem CID 51426998) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.

Molecular Properties

Compound Name[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
PubChem CID51426998
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
SMILESCc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@@H](C)[C@H]4CCCC[C@@H]43)=C2)cc1
InChIInChI=1S/C22H29N3O3S/c1-15-8-10-17(11-9-15)19-14-21(24(3)29(27,28)23-19)22(26)25-13-12-16(2)18-6-4-5-7-20(18)25/h8-11,14,16,18,20H,4-7,12-13H2,1-3H3/t16-,18-,20+/m1/s1
InChIKeyFGFFGUWDGCADLG-POAQFYNOSA-N
XLogP3.29
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The IUPAC name of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone (CID 51426998) is [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone.
What is the SMILES notation for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The canonical SMILES for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is Cc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)N3CC[C@@H](C)[C@H]4CCCC[C@@H]43)=C2)cc1.
What is the InChIKey of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
The InChIKey is FGFFGUWDGCADLG-POAQFYNOSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-8-10-17(11-9-15)19-14-21(24(3)29(27,28)23-19)22(26)25-13-12-16(2)18-6-4-5-7-20(18)25/h8-11,14,16,18,20H,4-7,12-13H2,1-3H3/t16-,18-,20+/m1/s1.
What are the key properties of [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone?
[(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone has a molecular weight of 415.56 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone is sourced from PubChem (CID 51426998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).