(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate

C148H199F6N17O24S — CID 160652351

IUPAC(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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)CNC(=O)OC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1
InChIInChI=1S/C31H43F3N4O6.C31H45N3O4.C30H36F3N3O4.C28H36N4O4S.C28H39N3O6/c1-29(2,3)44-28(41)36-14-26(39)38-16-23-10-19(9-20-6-8-43-17-25(20)42-4)12-30(23,18-38)27(40)37-7-5-24-21(15-37)11-22(13-35-24)31(32,33)34;1-21-12-24-17-33(10-7-26(24)32-16-21)29(36)31-15-22(13-23-8-11-38-19-27(23)37-5)14-25(31)18-34(20-31)28(35)6-9-30(2,3)4;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;1-18-9-21-14-31(6-3-23(21)30-13-18)27(34)28-12-19(10-20-4-7-36-16-24(20)35-2)11-22(28)15-32(17-28)26(33)25-29-5-8-37-25;1-18-8-22-13-30(6-4-24(22)29-12-18)27(34)28-11-20(9-21-5-7-36-15-25(21)35-3)10-23(28)14-31(17-28)26(33)16-37-19(2)32/h11,13,19-20,23,25H,5-10,12,14-18H2,1-4H3,(H,36,41);6,9,12,16,22-23,25,27H,7-8,10-11,13-15,17-20H2,1-5H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;5,8-9,13,19-20,22,24H,3-4,6-7,10-12,14-17H2,1-2H3;8,12,20-21,23,25H,4-7,9-11,13-17H2,1-3H3/b;9-6+;;;/t19-,20?,23+,25?,30+;22-,23?,25+,27?,31+;20-,21?,24+,26?,29+;19-,20?,22+,24?,28+;20-,21?,23+,25?,28+/m11111/s1
InChIKeyRKOZQSPDOBBQRW-ITZHYTIZSA-N
MW2746.37 g/mol
LogP17.15
Rot. Bonds26

About (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate

(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate (PubChem CID 160652351) has the molecular formula C148H199F6N17O24S and a molecular weight of 2746.37 g/mol. Its IUPAC name is (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate
PubChem CID160652351
Molecular FormulaC148H199F6N17O24S
Molecular Weight2746.37 g/mol
Exact Mass2744.45
IUPAC Name(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate
SMILESCOC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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)CNC(=O)OC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1
InChIInChI=1S/C31H43F3N4O6.C31H45N3O4.C30H36F3N3O4.C28H36N4O4S.C28H39N3O6/c1-29(2,3)44-28(41)36-14-26(39)38-16-23-10-19(9-20-6-8-43-17-25(20)42-4)12-30(23,18-38)27(40)37-7-5-24-21(15-37)11-22(13-35-24)31(32,33)34;1-21-12-24-17-33(10-7-26(24)32-16-21)29(36)31-15-22(13-23-8-11-38-19-27(23)37-5)14-25(31)18-34(20-31)28(35)6-9-30(2,3)4;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;1-18-9-21-14-31(6-3-23(21)30-13-18)27(34)28-12-19(10-20-4-7-36-16-24(20)35-2)11-22(28)15-32(17-28)26(33)25-29-5-8-37-25;1-18-8-22-13-30(6-4-24(22)29-12-18)27(34)28-11-20(9-21-5-7-36-15-25(21)35-3)10-23(28)14-31(17-28)26(33)16-37-19(2)32/h11,13,19-20,23,25H,5-10,12,14-18H2,1-4H3,(H,36,41);6,9,12,16,22-23,25,27H,7-8,10-11,13-15,17-20H2,1-5H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;5,8-9,13,19-20,22,24H,3-4,6-7,10-12,14-17H2,1-2H3;8,12,20-21,23,25H,4-7,9-11,13-17H2,1-3H3/b;9-6+;;;/t19-,20?,23+,25?,30+;22-,23?,25+,27?,31+;20-,21?,24+,26?,29+;19-,20?,22+,24?,28+;20-,21?,23+,25?,28+/m11111/s1
InChIKeyRKOZQSPDOBBQRW-ITZHYTIZSA-N
XLogP17.15
TPSA437.37 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds26
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002746.37
LogP ≤ 517.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate?
The IUPAC name of (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate (CID 160652351) is (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate.
What is the SMILES notation for (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate?
The canonical SMILES for (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate is COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)/C=C/C(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C)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)CNC(=O)OC(C)(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)COC(C)=O)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.COC1COCCC1C[C@@H]1C[C@H]2CN(C(=O)c3nccs3)C[C@@]2(C(=O)N2CCc3ncc(C)cc3C2)C1.
What is the InChIKey of (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate?
The InChIKey is RKOZQSPDOBBQRW-ITZHYTIZSA-N. The full InChI is InChI=1S/C31H43F3N4O6.C31H45N3O4.C30H36F3N3O4.C28H36N4O4S.C28H39N3O6/c1-29(2,3)44-28(41)36-14-26(39)38-16-23-10-19(9-20-6-8-43-17-25(20)42-4)12-30(23,18-38)27(40)37-7-5-24-21(15-37)11-22(13-35-24)31(32,33)34;1-21-12-24-17-33(10-7-26(24)32-16-21)29(36)31-15-22(13-23-8-11-38-19-27(23)37-5)14-25(31)18-34(20-31)28(35)6-9-30(2,3)4;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;1-18-9-21-14-31(6-3-23(21)30-13-18)27(34)28-12-19(10-20-4-7-36-16-24(20)35-2)11-22(28)15-32(17-28)26(33)25-29-5-8-37-25;1-18-8-22-13-30(6-4-24(22)29-12-18)27(34)28-11-20(9-21-5-7-36-15-25(21)35-3)10-23(28)14-31(17-28)26(33)16-37-19(2)32/h11,13,19-20,23,25H,5-10,12,14-18H2,1-4H3,(H,36,41);6,9,12,16,22-23,25,27H,7-8,10-11,13-15,17-20H2,1-5H3;12,14,19-21,24,26H,2-3,6-11,13,15-18H2,1H3;5,8-9,13,19-20,22,24H,3-4,6-7,10-12,14-17H2,1-2H3;8,12,20-21,23,25H,4-7,9-11,13-17H2,1-3H3/b;9-6+;;;/t19-,20?,23+,25?,30+;22-,23?,25+,27?,31+;20-,21?,24+,26?,29+;19-,20?,22+,24?,28+;20-,21?,23+,25?,28+/m11111/s1.
What are the key properties of (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate?
(E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate has a molecular weight of 2746.37 g/mol, XLogP of 17.15, 26 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-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]-4,4-dimethylpent-2-en-1-one;[2-[(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-oxoethyl] acetate;[(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]-(1,3-thiazol-2-yl)methanone;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;tert-butyl N-[2-[(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]-2-oxoethyl]carbamate is sourced from PubChem (CID 160652351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).