1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one

C27H32F3N3O4 — CID 159418475

About 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one

1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one (PubChem CID 159418475) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
• PubChem CID: 159418475
• Molecular Formula: C27H32F3N3O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C27H32F3N3O4/c1-3-24(34)33-14-21-9-17(8-18-5-7-37-15-23(18)36-2)11-26(21,16-33)25(35)32-6-4-22-19(13-32)10-20(12-31-22)27(28,29)30/h1,10,12,17-18,21,23H,4-9,11,13-16H2,2H3/t17-,18?,21+,23?,26+/m1/s1
• InChIKey: LPLSHHQFBYDHHG-TXDHRMMZSA-N
• XLogP: 2.91
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one (CID 159418475) is 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one.

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

The canonical SMILES for 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one is C#CC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

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

The InChIKey is LPLSHHQFBYDHHG-TXDHRMMZSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-3-24(34)33-14-21-9-17(8-18-5-7-37-15-23(18)36-2)11-26(21,16-33)25(35)32-6-4-22-19(13-32)10-20(12-31-22)27(28,29)30/h1,10,12,17-18,21,23H,4-9,11,13-16H2,2H3/t17-,18?,21+,23?,26+/m1/s1.

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

1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one has a molecular weight of 519.56 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 159418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).