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

C31H38F3N3O3 — CID 157327618

About [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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 157327618) has the molecular formula C31H38F3N3O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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: 157327618
• Molecular Formula: C31H38F3N3O3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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(Cc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C31H38F3N3O3/c1-39-28-19-40-10-8-23(28)11-22-12-26-18-36(16-21-5-3-2-4-6-21)20-30(26,14-22)29(38)37-9-7-27-24(17-37)13-25(15-35-27)31(32,33)34/h2-6,13,15,22-23,26,28H,7-12,14,16-20H2,1H3/t22-,23?,26+,28?,30+/m1/s1
• InChIKey: BEXKZTCSMOOWNG-HRBVMOSXSA-N
• XLogP: 4.96
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 157327618) is [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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(Cc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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 BEXKZTCSMOOWNG-HRBVMOSXSA-N. The full InChI is InChI=1S/C31H38F3N3O3/c1-39-28-19-40-10-8-23(28)11-22-12-26-18-36(16-21-5-3-2-4-6-21)20-30(26,14-22)29(38)37-9-7-27-24(17-37)13-25(15-35-27)31(32,33)34/h2-6,13,15,22-23,26,28H,7-12,14,16-20H2,1H3/t22-,23?,26+,28?,30+/m1/s1.

What are the key properties of [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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 557.66 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6aR)-2-benzyl-5-[(3-methoxyoxan-4-yl)methyl]-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 157327618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).