(3-methylphenyl)methyl (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]pyrrole-2-carboxylate

C33H40F3N3O5 — CID 161156399

About (3-methylphenyl)methyl (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]pyrrole-2-carboxylate

(3-methylphenyl)methyl (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]pyrrole-2-carboxylate (PubChem CID 161156399) has the molecular formula C33H40F3N3O5 and a molecular weight of 615.69 g/mol. Its IUPAC name is (3-methylphenyl)methyl (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]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: (3-methylphenyl)methyl (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]pyrrole-2-carboxylate
• PubChem CID: 161156399
• Molecular Formula: C33H40F3N3O5
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.29
• IUPAC Name: (3-methylphenyl)methyl (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]pyrrole-2-carboxylate
• SMILES: COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCc3cccc(C)c3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C33H40F3N3O5/c1-21-4-3-5-22(10-21)18-44-31(41)39-17-27-12-23(11-24-7-9-43-19-29(24)42-2)14-32(27,20-39)30(40)38-8-6-28-25(16-38)13-26(15-37-28)33(34,35)36/h3-5,10,13,15,23-24,27,29H,6-9,11-12,14,16-20H2,1-2H3/t23-,24?,27+,29?,32+/m1/s1
• InChIKey: OEIHMTIOXRWYNW-MJIYHAKSSA-N
• XLogP: 5.40
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl (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]pyrrole-2-carboxylate?

The IUPAC name of (3-methylphenyl)methyl (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]pyrrole-2-carboxylate (CID 161156399) is (3-methylphenyl)methyl (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]pyrrole-2-carboxylate.

What is the SMILES notation for (3-methylphenyl)methyl (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]pyrrole-2-carboxylate?

The canonical SMILES for (3-methylphenyl)methyl (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]pyrrole-2-carboxylate is COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCc3cccc(C)c3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of (3-methylphenyl)methyl (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]pyrrole-2-carboxylate?

The InChIKey is OEIHMTIOXRWYNW-MJIYHAKSSA-N. The full InChI is InChI=1S/C33H40F3N3O5/c1-21-4-3-5-22(10-21)18-44-31(41)39-17-27-12-23(11-24-7-9-43-19-29(24)42-2)14-32(27,20-39)30(40)38-8-6-28-25(16-38)13-26(15-37-28)33(34,35)36/h3-5,10,13,15,23-24,27,29H,6-9,11-12,14,16-20H2,1-2H3/t23-,24?,27+,29?,32+/m1/s1.

What are the key properties of (3-methylphenyl)methyl (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]pyrrole-2-carboxylate?

(3-methylphenyl)methyl (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]pyrrole-2-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl)methyl (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]pyrrole-2-carboxylate is sourced from PubChem (CID 161156399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).