2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C28H38F3N3O6 — CID 72946380

IUPAC2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOCCOC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C28H38F3N3O6/c1-37-9-10-40-26(36)34-15-21-12-22(32-23-6-8-39-16-24(23)38-2)13-27(21,17-34)25(35)33-7-5-18-3-4-20(28(29,30)31)11-19(18)14-33/h3-4,11,21-24,32H,5-10,12-17H2,1-2H3/t21-,22+,23?,24?,27-/m0/s1
InChIKeyNIZAFISFMNVYJJ-FDRYNPMTSA-N
MW569.62 g/mol
LogP2.85
Rot. Bonds7

About 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 72946380) has the molecular formula C28H38F3N3O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID72946380
Molecular FormulaC28H38F3N3O6
Molecular Weight569.62 g/mol
Exact Mass569.27
IUPAC Name2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESCOCCOC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C28H38F3N3O6/c1-37-9-10-40-26(36)34-15-21-12-22(32-23-6-8-39-16-24(23)38-2)13-27(21,17-34)25(35)33-7-5-18-3-4-20(28(29,30)31)11-19(18)14-33/h3-4,11,21-24,32H,5-10,12-17H2,1-2H3/t21-,22+,23?,24?,27-/m0/s1
InChIKeyNIZAFISFMNVYJJ-FDRYNPMTSA-N
XLogP2.85
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 72946380) is 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is COCCOC(=O)N1C[C@@H]2C[C@@H](NC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is NIZAFISFMNVYJJ-FDRYNPMTSA-N. The full InChI is InChI=1S/C28H38F3N3O6/c1-37-9-10-40-26(36)34-15-21-12-22(32-23-6-8-39-16-24(23)38-2)13-27(21,17-34)25(35)33-7-5-18-3-4-20(28(29,30)31)11-19(18)14-33/h3-4,11,21-24,32H,5-10,12-17H2,1-2H3/t21-,22+,23?,24?,27-/m0/s1.
What are the key properties of 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3aR,5R,6aR)-5-[(3-methoxyoxan-4-yl)amino]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 72946380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).