(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C18H26N2O3S — CID 56903092

IUPAC(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)19-12-11-17-16(14-19)8-9-18(21)20(17)13-10-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyJPXUMBPUPKAAHA-DLBZAZTESA-N
MW350.48 g/mol
LogP1.89
Rot. Bonds5

About (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56903092) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56903092
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCS(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)19-12-11-17-16(14-19)8-9-18(21)20(17)13-10-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
InChIKeyJPXUMBPUPKAAHA-DLBZAZTESA-N
XLogP1.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56903092) is (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCS(=O)(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCc2ccccc2)C1.
What is the InChIKey of (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is JPXUMBPUPKAAHA-DLBZAZTESA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-24(22,23)19-12-11-17-16(14-19)8-9-18(21)20(17)13-10-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 350.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-ethylsulfonyl-1-(2-phenylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56903092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).