2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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

C153H211F15N14O28 — CID 159343776

IUPAC2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)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.CO[C@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C33H46F3N3O5.C32H45F3N2O6.C31H43F3N4O5.C29H39F3N2O6.C28H38F3N3O6/c1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-30(2,3)9-12-42-29(39)37-18-25-14-21(13-23-8-11-41-19-27(23)40-4)16-31(25,20-37)28(38)36-10-7-22-5-6-26(15-24(22)17-36)43-32(33,34)35;1-41-27-19-42-10-5-22(27)12-21-13-25-18-38(29(40)43-11-9-36-6-2-3-7-36)20-30(25,15-21)28(39)37-8-4-26-23(17-37)14-24(16-35-26)31(32,33)34;1-37-9-10-40-27(36)34-16-24-12-19(11-21-6-8-39-17-25(21)38-2)14-28(24,18-34)26(35)33-7-5-20-3-4-23(29(30,31)32)13-22(20)15-33;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/h15,17,22-24,27,29H,2-14,16,18-21H2,1H3;5-6,15,21,23,25,27H,7-14,16-20H2,1-4H3;14,16,21-22,25,27H,2-13,15,17-20H2,1H3;3-4,13,19,21,24-25H,5-12,14-18H2,1-2H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3/t23-,24-,27+,29+,32+;21-,23?,25+,27?,31+;21-,22?,25+,27?,30+;19-,21?,24+,25?,28+;18-,19?,22+,24?,27+/m11111/s1
InChIKeyLGLQBQIHTZEMLT-VFKOSGJVSA-N
MW2979.41 g/mol
LogP23.34
Rot. Bonds35

About 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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

2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 159343776) has the molecular formula C153H211F15N14O28 and a molecular weight of 2979.41 g/mol. Its IUPAC name is 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 Name2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 CID159343776
Molecular FormulaC153H211F15N14O28
Molecular Weight2979.41 g/mol
Exact Mass2977.53
IUPAC Name2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)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.CO[C@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C33H46F3N3O5.C32H45F3N2O6.C31H43F3N4O5.C29H39F3N2O6.C28H38F3N3O6/c1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-30(2,3)9-12-42-29(39)37-18-25-14-21(13-23-8-11-41-19-27(23)40-4)16-31(25,20-37)28(38)36-10-7-22-5-6-26(15-24(22)17-36)43-32(33,34)35;1-41-27-19-42-10-5-22(27)12-21-13-25-18-38(29(40)43-11-9-36-6-2-3-7-36)20-30(25,15-21)28(39)37-8-4-26-23(17-37)14-24(16-35-26)31(32,33)34;1-37-9-10-40-27(36)34-16-24-12-19(11-21-6-8-39-17-25(21)38-2)14-28(24,18-34)26(35)33-7-5-20-3-4-23(29(30,31)32)13-22(20)15-33;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/h15,17,22-24,27,29H,2-14,16,18-21H2,1H3;5-6,15,21,23,25,27H,7-14,16-20H2,1-4H3;14,16,21-22,25,27H,2-13,15,17-20H2,1H3;3-4,13,19,21,24-25H,5-12,14-18H2,1-2H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3/t23-,24-,27+,29+,32+;21-,23?,25+,27?,31+;21-,22?,25+,27?,30+;19-,21?,24+,25?,28+;18-,19?,22+,24?,27+/m11111/s1
InChIKeyLGLQBQIHTZEMLT-VFKOSGJVSA-N
XLogP23.34
TPSA411.15 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002979.41
LogP ≤ 523.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 159343776) is 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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)OCCC(C)(C)C)C[C@@]2(C(=O)N2CCc3ccc(OC(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COCCOC(=O)N1C[C@@H]2C[C@@H](CC3CCOCC3OC)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.CO[C@H]1COCC[C@@H]1C[C@@H]1C[C@H]2CN(C(=O)OCCC3CCCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 LGLQBQIHTZEMLT-VFKOSGJVSA-N. The full InChI is InChI=1S/C33H46F3N3O5.C32H45F3N2O6.C31H43F3N4O5.C29H39F3N2O6.C28H38F3N3O6/c1-42-29-20-43-11-9-24(29)13-23-14-27-19-39(31(41)44-12-8-22-5-3-2-4-6-22)21-32(27,16-23)30(40)38-10-7-28-25(18-38)15-26(17-37-28)33(34,35)36;1-30(2,3)9-12-42-29(39)37-18-25-14-21(13-23-8-11-41-19-27(23)40-4)16-31(25,20-37)28(38)36-10-7-22-5-6-26(15-24(22)17-36)43-32(33,34)35;1-41-27-19-42-10-5-22(27)12-21-13-25-18-38(29(40)43-11-9-36-6-2-3-7-36)20-30(25,15-21)28(39)37-8-4-26-23(17-37)14-24(16-35-26)31(32,33)34;1-37-9-10-40-27(36)34-16-24-12-19(11-21-6-8-39-17-25(21)38-2)14-28(24,18-34)26(35)33-7-5-20-3-4-23(29(30,31)32)13-22(20)15-33;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/h15,17,22-24,27,29H,2-14,16,18-21H2,1H3;5-6,15,21,23,25,27H,7-14,16-20H2,1-4H3;14,16,21-22,25,27H,2-13,15,17-20H2,1H3;3-4,13,19,21,24-25H,5-12,14-18H2,1-2H3;11,13,18-19,22,24H,3-10,12,14-17H2,1-2H3/t23-,24-,27+,29+,32+;21-,23?,25+,27?,31+;21-,22?,25+,27?,30+;19-,21?,24+,25?,28+;18-,19?,22+,24?,27+/m11111/s1.
What are the key properties of 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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?
2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 2979.41 g/mol, XLogP of 23.34, 35 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl (3aR,5S,6aR)-5-[[(3R,4S)-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;3,3-dimethylbutyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[7-(trifluoromethoxy)-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-[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;2-pyrrolidin-1-ylethyl (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 159343776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).