[(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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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

C152H200F6N14O24S2 — CID 159187615

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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/c3cccc(C(C)=O)c3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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/C36H41F3N2O5.C31H41N3O5S.C30H36F3N3O4.C30H45N3O5.C25H37N3O5S/c1-23(42)27-5-3-4-24(14-27)6-9-33(43)41-20-31-16-25(15-28-11-13-46-21-32(28)45-2)18-35(31,22-41)34(44)40-12-10-26-7-8-30(36(37,38)39)17-29(26)19-40;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;1-39-26-17-40-9-7-21(26)10-20-11-24-16-36(27(37)5-4-19-2-3-19)18-29(24,13-20)28(38)35-8-6-25-22(15-35)12-23(14-34-25)30(31,32)33;1-20-10-23-15-32(8-6-25(23)31-14-20)28(35)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(19-30)27(34)18-38-29(2,3)4;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/h3-9,14,17,25,28,31-32H,10-13,15-16,18-22H2,1-2H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/b9-6+;;;;/t25-,28?,31+,32?,35+;24-,25?,27+,29?,31+;20-,21?,24+,26?,29+;21-,22?,24+,26?,30+;18-,19?,21+,23?,25+/m11111/s1
InChIKeyKNROHIJFPPFOKQ-DPNXRUIBSA-N
MW2785.47 g/mol
LogP18.46
Rot. Bonds29

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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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)-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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 (PubChem CID 159187615) has the molecular formula C152H200F6N14O24S2 and a molecular weight of 2785.47 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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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.

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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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
PubChem CID159187615
Molecular FormulaC152H200F6N14O24S2
Molecular Weight2785.47 g/mol
Exact Mass2783.42
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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/c3cccc(C(C)=O)c3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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/C36H41F3N2O5.C31H41N3O5S.C30H36F3N3O4.C30H45N3O5.C25H37N3O5S/c1-23(42)27-5-3-4-24(14-27)6-9-33(43)41-20-31-16-25(15-28-11-13-46-21-32(28)45-2)18-35(31,22-41)34(44)40-12-10-26-7-8-30(36(37,38)39)17-29(26)19-40;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;1-39-26-17-40-9-7-21(26)10-20-11-24-16-36(27(37)5-4-19-2-3-19)18-29(24,13-20)28(38)35-8-6-25-22(15-35)12-23(14-34-25)30(31,32)33;1-20-10-23-15-32(8-6-25(23)31-14-20)28(35)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(19-30)27(34)18-38-29(2,3)4;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/h3-9,14,17,25,28,31-32H,10-13,15-16,18-22H2,1-2H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/b9-6+;;;;/t25-,28?,31+,32?,35+;24-,25?,27+,29?,31+;20-,21?,24+,26?,29+;21-,22?,24+,26?,30+;18-,19?,21+,23?,25+/m11111/s1
InChIKeyKNROHIJFPPFOKQ-DPNXRUIBSA-N
XLogP18.46
TPSA407.40 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002785.47
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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?
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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 (CID 159187615) 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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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.
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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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?
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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 is COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/c3cccc(C(C)=O)c3)C[C@@]2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)C#CC3CC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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?
The InChIKey is KNROHIJFPPFOKQ-DPNXRUIBSA-N. The full InChI is InChI=1S/C36H41F3N2O5.C31H41N3O5S.C30H36F3N3O4.C30H45N3O5.C25H37N3O5S/c1-23(42)27-5-3-4-24(14-27)6-9-33(43)41-20-31-16-25(15-28-11-13-46-21-32(28)45-2)18-35(31,22-41)34(44)40-12-10-26-7-8-30(36(37,38)39)17-29(26)19-40;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;1-39-26-17-40-9-7-21(26)10-20-11-24-16-36(27(37)5-4-19-2-3-19)18-29(24,13-20)28(38)35-8-6-25-22(15-35)12-23(14-34-25)30(31,32)33;1-20-10-23-15-32(8-6-25(23)31-14-20)28(35)30-13-21(11-22-7-9-37-17-26(22)36-5)12-24(30)16-33(19-30)27(34)18-38-29(2,3)4;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/h3-9,14,17,25,28,31-32H,10-13,15-16,18-22H2,1-2H3;3-7,12,16,24-25,27,29H,8-11,13-15,17-21H2,1-2H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;10,14,21-22,24,26H,6-9,11-13,15-19H2,1-5H3;8,12,18-19,21,23H,4-7,9-11,13-16H2,1-3H3/b9-6+;;;;/t25-,28?,31+,32?,35+;24-,25?,27+,29?,31+;20-,21?,24+,26?,29+;21-,22?,24+,26?,30+;18-,19?,21+,23?,25+/m11111/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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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)-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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 has a molecular weight of 2785.47 g/mol, XLogP of 18.46, 29 rotatable bonds, 0 hydrogen bond donors, and 28 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;1-[(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]pyrrol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone;(E)-1-[(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]pyrrol-2-yl]-3-(3-acetylphenyl)prop-2-en-1-one;1-[(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]pyrrol-2-yl]-3-cyclopropylprop-2-yn-1-one;[(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 is sourced from PubChem (CID 159187615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).