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

C29H39F3N4O5 — CID 158961192

About [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 158961192) has the molecular formula C29H39F3N4O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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: 158961192
• Molecular Formula: C29H39F3N4O5
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.29
• IUPAC Name: [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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(=O)N3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C29H39F3N4O5/c1-39-25-17-41-7-3-20(25)10-19-11-23-16-36(27(38)34-5-8-40-9-6-34)18-28(23,13-19)26(37)35-4-2-24-21(15-35)12-22(14-33-24)29(30,31)32/h12,14,19-20,23,25H,2-11,13,15-18H2,1H3/t19-,20?,23+,25?,28+/m1/s1
• InChIKey: JMQLCDZBRHKSPQ-IHOLNEFASA-N
• XLogP: 3.21
• TPSA: 84.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 158961192) is [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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(=O)N3CCOCC3)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-(morpholine-4-carbonyl)-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 JMQLCDZBRHKSPQ-IHOLNEFASA-N. The full InChI is InChI=1S/C29H39F3N4O5/c1-39-25-17-41-7-3-20(25)10-19-11-23-16-36(27(38)34-5-8-40-9-6-34)18-28(23,13-19)26(37)35-4-2-24-21(15-35)12-22(14-33-24)29(30,31)32/h12,14,19-20,23,25H,2-11,13,15-18H2,1H3/t19-,20?,23+,25?,28+/m1/s1.

What are the key properties of [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 580.65 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(morpholine-4-carbonyl)-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 158961192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).