[(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C166H233F3N18O25S3 — CID 159021835

IUPAC[(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCN1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1
InChIInChI=1S/C32H40F3N3O5S.C31H41N3O5S.C27H39N3O4.C26H39N3O3.C25H37N3O5S.C25H37N3O3/c1-42-29-20-43-11-8-24(29)13-23-14-27-19-38(44(40,41)12-9-22-5-3-2-4-6-22)21-31(27,16-23)30(39)37-10-7-28-25(18-37)15-26(17-36-28)32(33,34)35;1-22-12-26-17-33(10-8-28(26)32-16-22)30(35)31-15-24(13-25-9-11-39-19-29(25)38-2)14-27(31)18-34(21-31)40(36,37)20-23-6-4-3-5-7-23;1-18-7-21-12-29(5-3-24(21)28-11-18)26(31)27-10-19(8-20-4-6-33-16-25(20)32-2)9-22(27)13-30(17-27)23-14-34-15-23;1-4-28-15-22-11-19(10-20-6-8-32-16-24(20)31-3)12-26(22,17-28)25(30)29-7-5-23-21(14-29)9-18(2)13-27-23;1-17-8-20-13-27(6-4-22(20)26-12-17)24(29)25-11-18(9-19-5-7-33-15-23(19)32-2)10-21(25)14-28(16-25)34(3,30)31;1-17-8-20-13-28(6-4-22(20)26-12-17)24(29)25-11-18(10-21(25)14-27(2)16-25)9-19-5-7-31-15-23(19)30-3/h2-6,15,17,23-24,27,29H,7-14,16,18-21H2,1H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;7,11,19-20,22-23,25H,3-6,8-10,12-17H2,1-2H3;9,13,19-20,22,24H,4-8,10-12,14-17H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/t23-,24?,27+,29?,31+;24-,25?,27+,29?,31+;19-,20?,22+,25?,27+;19-,20?,22+,24?,26+;2*18-,19?,21+,23?,25+/m111111/s1
InChIKeyJTUJTBJZBJPZJD-ARTVNNOBSA-N
MW3033.99 g/mol
LogP18.09
Rot. Bonds34

About [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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 159021835) has the molecular formula C166H233F3N18O25S3 and a molecular weight of 3033.99 g/mol. Its IUPAC name is [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID159021835
Molecular FormulaC166H233F3N18O25S3
Molecular Weight3033.99 g/mol
Exact Mass3031.66
IUPAC Name[(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCN1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1
InChIInChI=1S/C32H40F3N3O5S.C31H41N3O5S.C27H39N3O4.C26H39N3O3.C25H37N3O5S.C25H37N3O3/c1-42-29-20-43-11-8-24(29)13-23-14-27-19-38(44(40,41)12-9-22-5-3-2-4-6-22)21-31(27,16-23)30(39)37-10-7-28-25(18-37)15-26(17-36-28)32(33,34)35;1-22-12-26-17-33(10-8-28(26)32-16-22)30(35)31-15-24(13-25-9-11-39-19-29(25)38-2)14-27(31)18-34(21-31)40(36,37)20-23-6-4-3-5-7-23;1-18-7-21-12-29(5-3-24(21)28-11-18)26(31)27-10-19(8-20-4-6-33-16-25(20)32-2)9-22(27)13-30(17-27)23-14-34-15-23;1-4-28-15-22-11-19(10-20-6-8-32-16-24(20)31-3)12-26(22,17-28)25(30)29-7-5-23-21(14-29)9-18(2)13-27-23;1-17-8-20-13-27(6-4-22(20)26-12-17)24(29)25-11-18(9-19-5-7-33-15-23(19)32-2)10-21(25)14-28(16-25)34(3,30)31;1-17-8-20-13-28(6-4-22(20)26-12-17)24(29)25-11-18(10-21(25)14-27(2)16-25)9-19-5-7-31-15-23(19)30-3/h2-6,15,17,23-24,27,29H,7-14,16,18-21H2,1H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;7,11,19-20,22-23,25H,3-6,8-10,12-17H2,1-2H3;9,13,19-20,22,24H,4-8,10-12,14-17H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/t23-,24?,27+,29?,31+;24-,25?,27+,29?,31+;19-,20?,22+,25?,27+;19-,20?,22+,24?,26+;2*18-,19?,21+,23?,25+/m111111/s1
InChIKeyJTUJTBJZBJPZJD-ARTVNNOBSA-N
XLogP18.09
TPSA441.05 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003033.99
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 159021835) is [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CCN1C[C@@H]2C[C@@H](CC3CCOCC3OC)C[C@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C3COC3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)CCc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.
What is the InChIKey of [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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 JTUJTBJZBJPZJD-ARTVNNOBSA-N. The full InChI is InChI=1S/C32H40F3N3O5S.C31H41N3O5S.C27H39N3O4.C26H39N3O3.C25H37N3O5S.C25H37N3O3/c1-42-29-20-43-11-8-24(29)13-23-14-27-19-38(44(40,41)12-9-22-5-3-2-4-6-22)21-31(27,16-23)30(39)37-10-7-28-25(18-37)15-26(17-36-28)32(33,34)35;1-22-12-26-17-33(10-8-28(26)32-16-22)30(35)31-15-24(13-25-9-11-39-19-29(25)38-2)14-27(31)18-34(21-31)40(36,37)20-23-6-4-3-5-7-23;1-18-7-21-12-29(5-3-24(21)28-11-18)26(31)27-10-19(8-20-4-6-33-16-25(20)32-2)9-22(27)13-30(17-27)23-14-34-15-23;1-4-28-15-22-11-19(10-20-6-8-32-16-24(20)31-3)12-26(22,17-28)25(30)29-7-5-23-21(14-29)9-18(2)13-27-23;1-17-8-20-13-27(6-4-22(20)26-12-17)24(29)25-11-18(9-19-5-7-33-15-23(19)32-2)10-21(25)14-28(16-25)34(3,30)31;1-17-8-20-13-28(6-4-22(20)26-12-17)24(29)25-11-18(10-21(25)14-27(2)16-25)9-19-5-7-31-15-23(19)30-3/h2-6,15,17,23-24,27,29H,7-14,16,18-21H2,1H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;7,11,19-20,22-23,25H,3-6,8-10,12-17H2,1-2H3;9,13,19-20,22,24H,4-8,10-12,14-17H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/t23-,24?,27+,29?,31+;24-,25?,27+,29?,31+;19-,20?,22+,25?,27+;19-,20?,22+,24?,26+;2*18-,19?,21+,23?,25+/m111111/s1.
What are the key properties of [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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 3033.99 g/mol, XLogP of 18.09, 34 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6aR)-2-benzylsulfonyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-2-ethyl-5-[(3-methoxyoxan-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-methylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(oxetan-3-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-(3-methyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methanone;[(3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2-(2-phenylethylsulfonyl)-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 159021835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).