[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C33H40F3N3O3S — CID 147205313

About [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 147205313) has the molecular formula C33H40F3N3O3S and a molecular weight of 615.76 g/mol. Its IUPAC name is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

• Compound Name: [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• PubChem CID: 147205313
• Molecular Formula: C33H40F3N3O3S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.27
• IUPAC Name: [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
• SMILES: COC1COCCC1C[C@@H]1C[C@H]2CN(C(=S)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C33H40F3N3O3S/c1-41-29-20-42-12-10-24(29)13-23-14-27-19-39(30(43)8-7-22-5-3-2-4-6-22)21-32(27,16-23)31(40)38-11-9-28-25(18-38)15-26(17-37-28)33(34,35)36/h2-6,15,17,23-24,27,29H,7-14,16,18-21H2,1H3/t23-,24?,27+,29?,32+/m1/s1
• InChIKey: CEDMVATUAYCPQE-MJIYHAKSSA-N
• XLogP: 5.72
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The IUPAC name of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 147205313) is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

What is the SMILES notation for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The canonical SMILES for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is COC1COCCC1C[C@@H]1C[C@H]2CN(C(=S)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

The InChIKey is CEDMVATUAYCPQE-MJIYHAKSSA-N. The full InChI is InChI=1S/C33H40F3N3O3S/c1-41-29-20-42-12-10-24(29)13-23-14-27-19-39(30(43)8-7-22-5-3-2-4-6-22)21-32(27,16-23)31(40)38-11-9-28-25(18-38)15-26(17-37-28)33(34,35)36/h2-6,15,17,23-24,27,29H,7-14,16,18-21H2,1H3/t23-,24?,27+,29?,32+/m1/s1.

What are the key properties of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?

[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 615.76 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(3-phenylpropanethioyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 147205313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).