2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

C175H237F15N18O32 — CID 162096409

IUPAC2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC#CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C32H44F3N3O5.C31H42F3N3O6.C28H38F3N3O6.2C28H38F3N3O5.C28H37N3O5/c1-41-28-20-42-12-7-24(28)14-22-15-27-19-38(30(40)43-13-11-36-8-2-3-9-36)21-31(27,17-22)29(39)37-10-6-23-4-5-26(32(33,34)35)16-25(23)18-37;1-40-27-18-42-9-5-22(27)10-21-11-25-16-37(29(39)43-17-20-3-7-41-8-4-20)19-30(25,13-21)28(38)36-6-2-26-23(15-36)12-24(14-35-26)31(32,33)34;1-37-7-8-40-26(36)34-15-22-10-18(9-19-4-6-39-16-24(19)38-2)12-27(22,17-34)25(35)33-5-3-23-20(14-33)11-21(13-32-23)28(29,30)31;2*1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31;1-4-8-36-27(33)31-16-23-12-20(11-21-6-9-35-17-25(21)34-3)13-28(23,18-31)26(32)30-7-5-24-22(15-30)10-19(2)14-29-24/h4-5,16,22,24,27-28H,2-3,6-15,17-21H2,1H3;12,14,20-22,25,27H,2-11,13,15-19H2,1H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;2*11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;1,10,14,20-21,23,25H,5-9,11-13,15-18H2,2-3H3/t22-,24?,27+,28?,31+;21-,22?,25+,27?,30+;3*18-,19?,22+,24?,27+;20-,21?,23+,25?,28+/m111111/s1
InChIKeyZEHPORWBPBEATC-IWMIAUNLSA-N
MW3389.88 g/mol
LogP23.87
Rot. Bonds37

About 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate

2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (PubChem CID 162096409) has the molecular formula C175H237F15N18O32 and a molecular weight of 3389.88 g/mol. Its IUPAC name is 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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,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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
PubChem CID162096409
Molecular FormulaC175H237F15N18O32
Molecular Weight3389.88 g/mol
Exact Mass3387.72
IUPAC Name2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
SMILESC#CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C32H44F3N3O5.C31H42F3N3O6.C28H38F3N3O6.2C28H38F3N3O5.C28H37N3O5/c1-41-28-20-42-12-7-24(28)14-22-15-27-19-38(30(40)43-13-11-36-8-2-3-9-36)21-31(27,17-22)29(39)37-10-6-23-4-5-26(32(33,34)35)16-25(23)18-37;1-40-27-18-42-9-5-22(27)10-21-11-25-16-37(29(39)43-17-20-3-7-41-8-4-20)19-30(25,13-21)28(38)36-6-2-26-23(15-36)12-24(14-35-26)31(32,33)34;1-37-7-8-40-26(36)34-15-22-10-18(9-19-4-6-39-16-24(19)38-2)12-27(22,17-34)25(35)33-5-3-23-20(14-33)11-21(13-32-23)28(29,30)31;2*1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31;1-4-8-36-27(33)31-16-23-12-20(11-21-6-9-35-17-25(21)34-3)13-28(23,18-31)26(32)30-7-5-24-22(15-30)10-19(2)14-29-24/h4-5,16,22,24,27-28H,2-3,6-15,17-21H2,1H3;12,14,20-22,25,27H,2-11,13,15-19H2,1H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;2*11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;1,10,14,20-21,23,25H,5-9,11-13,15-18H2,2-3H3/t22-,24?,27+,28?,31+;21-,22?,25+,27?,30+;3*18-,19?,22+,24?,27+;20-,21?,23+,25?,28+/m111111/s1
InChIKeyZEHPORWBPBEATC-IWMIAUNLSA-N
XLogP23.87
TPSA496.01 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003389.88
LogP ≤ 523.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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,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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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,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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate (CID 162096409) is 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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,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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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,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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate is C#CCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCC3CCOCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COCCOC(=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 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is ZEHPORWBPBEATC-IWMIAUNLSA-N. The full InChI is InChI=1S/C32H44F3N3O5.C31H42F3N3O6.C28H38F3N3O6.2C28H38F3N3O5.C28H37N3O5/c1-41-28-20-42-12-7-24(28)14-22-15-27-19-38(30(40)43-13-11-36-8-2-3-9-36)21-31(27,17-22)29(39)37-10-6-23-4-5-26(32(33,34)35)16-25(23)18-37;1-40-27-18-42-9-5-22(27)10-21-11-25-16-37(29(39)43-17-20-3-7-41-8-4-20)19-30(25,13-21)28(38)36-6-2-26-23(15-36)12-24(14-35-26)31(32,33)34;1-37-7-8-40-26(36)34-15-22-10-18(9-19-4-6-39-16-24(19)38-2)12-27(22,17-34)25(35)33-5-3-23-20(14-33)11-21(13-32-23)28(29,30)31;2*1-3-7-39-26(36)34-15-22-10-18(9-19-5-8-38-16-24(19)37-2)12-27(22,17-34)25(35)33-6-4-23-20(14-33)11-21(13-32-23)28(29,30)31;1-4-8-36-27(33)31-16-23-12-20(11-21-6-9-35-17-25(21)34-3)13-28(23,18-31)26(32)30-7-5-24-22(15-30)10-19(2)14-29-24/h4-5,16,22,24,27-28H,2-3,6-15,17-21H2,1H3;12,14,20-22,25,27H,2-11,13,15-19H2,1H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;2*11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3;1,10,14,20-21,23,25H,5-9,11-13,15-18H2,2-3H3/t22-,24?,27+,28?,31+;21-,22?,25+,27?,30+;3*18-,19?,22+,24?,27+;20-,21?,23+,25?,28+/m111111/s1.
What are the key properties of 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate?
2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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 3389.88 g/mol, XLogP of 23.87, 37 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (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;oxan-4-ylmethyl (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;bis(propyl (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);prop-2-ynyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-(3-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;2-pyrrolidin-1-ylethyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-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 162096409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).