2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C132H139F8N25O13S2 — CID 161166142

IUPAC2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCc1ncc(NC(=O)CC2CCC3C4CCC5N(C)C(=O)C=C[C@@]5(C)C4CC[C@@]23C)cc1OCCOCCOCCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCCCCOC(C)(CSc2ccccc2)c2cc3nc(C(F)(F)F)ccc3[nH]2)cc1.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCOCCCCn2c(C(C)(O)CSc3ccccc3)cc3nc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C47H59N11O6.C43H41F4N7O4S.C42H39F4N7O3S/c1-28-32(7-10-36(53-28)43-51-27-52-56-43)37-25-49-44-45(55-37)58(42(61)26-50-44)16-17-62-18-19-63-20-21-64-38-23-31(24-48-29(38)2)54-40(59)22-30-6-9-34-33-8-11-39-47(4,15-13-41(60)57(39)5)35(33)12-14-46(30,34)3;1-42(56,24-59-29-8-4-3-5-9-29)36-22-31-33(14-15-35(51-31)43(45,46)47)54(36)16-6-7-17-57-18-19-58-28-12-10-26(11-13-28)39-38(41-49-25-50-53(41)2)40-37-30(34(55)23-48-40)20-27(44)21-32(37)52-39;1-41(23-57-28-9-5-3-6-10-28,35-21-31-30(50-35)15-16-34(51-31)42(44,45)46)56-18-8-4-7-17-55-27-13-11-25(12-14-27)38-37(40-48-24-49-53(40)2)39-36-29(33(54)22-47-39)19-26(43)20-32(36)52-38/h7,10,13,15,23-25,27,30,33-35,39H,6,8-9,11-12,14,16-22,26H2,1-5H3,(H,49,50)(H,54,59)(H,51,52,56);3-5,8-15,20-22,25,38-39,52,56H,6-7,16-19,23-24H2,1-2H3;3,5-6,9-16,19-21,24,37-38,50,52H,4,7-8,17-18,22-23H2,1-2H3/t30?,33?,34?,35?,39?,46-,47-;38-,39-,42?;37-,38-,41?/m011/s1
InChIKeyUQOHBKBRNBKTCW-FGYUJTKJSA-N
MW2499.84 g/mol
LogP22.98
Rot. Bonds44

About 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 161166142) has the molecular formula C132H139F8N25O13S2 and a molecular weight of 2499.84 g/mol. Its IUPAC name is 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

Compound Name2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
PubChem CID161166142
Molecular FormulaC132H139F8N25O13S2
Molecular Weight2499.84 g/mol
Exact Mass2498.03
IUPAC Name2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
SMILESCc1ncc(NC(=O)CC2CCC3C4CCC5N(C)C(=O)C=C[C@@]5(C)C4CC[C@@]23C)cc1OCCOCCOCCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCCCCOC(C)(CSc2ccccc2)c2cc3nc(C(F)(F)F)ccc3[nH]2)cc1.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCOCCCCn2c(C(C)(O)CSc3ccccc3)cc3nc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C47H59N11O6.C43H41F4N7O4S.C42H39F4N7O3S/c1-28-32(7-10-36(53-28)43-51-27-52-56-43)37-25-49-44-45(55-37)58(42(61)26-50-44)16-17-62-18-19-63-20-21-64-38-23-31(24-48-29(38)2)54-40(59)22-30-6-9-34-33-8-11-39-47(4,15-13-41(60)57(39)5)35(33)12-14-46(30,34)3;1-42(56,24-59-29-8-4-3-5-9-29)36-22-31-33(14-15-35(51-31)43(45,46)47)54(36)16-6-7-17-57-18-19-58-28-12-10-26(11-13-28)39-38(41-49-25-50-53(41)2)40-37-30(34(55)23-48-40)20-27(44)21-32(37)52-39;1-41(23-57-28-9-5-3-6-10-28,35-21-31-30(50-35)15-16-34(51-31)42(44,45)46)56-18-8-4-7-17-55-27-13-11-25(12-14-27)38-37(40-48-24-49-53(40)2)39-36-29(33(54)22-47-39)19-26(43)20-32(36)52-38/h7,10,13,15,23-25,27,30,33-35,39H,6,8-9,11-12,14,16-22,26H2,1-5H3,(H,49,50)(H,54,59)(H,51,52,56);3-5,8-15,20-22,25,38-39,52,56H,6-7,16-19,23-24H2,1-2H3;3,5-6,9-16,19-21,24,37-38,50,52H,4,7-8,17-18,22-23H2,1-2H3/t30?,33?,34?,35?,39?,46-,47-;38-,39-,42?;37-,38-,41?/m011/s1
InChIKeyUQOHBKBRNBKTCW-FGYUJTKJSA-N
XLogP22.98
TPSA450.56 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.84
LogP ≤ 522.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one with MolForge

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Launch Full Analysis

Related Compounds

CID 157594248
CID 157594248
2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenol;N-[2-fluoro-4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]acetamide;7-methoxy-N-[(1R)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-1,5-naphthyridin-4-amine;7-methoxy-N-[(1S)-1-(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl]-1,5-naphthyridin-4-amine;[5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]imidazo[1,2-b]pyridazin-6-yl]thiophen-2-yl]-morpholin-4-ylmethanone
CID 157337003
2-fluoro-4-[8-fluoro-3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylbenzamide;N-[[8-fluoro-6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;4-[[8-fluoro-6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]-7-methoxyquinoline;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-N-methylthiophene-2-carboxamide;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]thiophene-2-carboxamide
CID 161158014

Frequently Asked Questions

What is the IUPAC name of 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The IUPAC name of 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 161166142) is 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.
What is the SMILES notation for 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The canonical SMILES for 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is Cc1ncc(NC(=O)CC2CCC3C4CCC5N(C)C(=O)C=C[C@@]5(C)C4CC[C@@]23C)cc1OCCOCCOCCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCCCCOC(C)(CSc2ccccc2)c2cc3nc(C(F)(F)F)ccc3[nH]2)cc1.Cn1ncnc1[C@H]1C2=NCC(=O)c3cc(F)cc(c32)N[C@@H]1c1ccc(OCCOCCCCn2c(C(C)(O)CSc3ccccc3)cc3nc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
The InChIKey is UQOHBKBRNBKTCW-FGYUJTKJSA-N. The full InChI is InChI=1S/C47H59N11O6.C43H41F4N7O4S.C42H39F4N7O3S/c1-28-32(7-10-36(53-28)43-51-27-52-56-43)37-25-49-44-45(55-37)58(42(61)26-50-44)16-17-62-18-19-63-20-21-64-38-23-31(24-48-29(38)2)54-40(59)22-30-6-9-34-33-8-11-39-47(4,15-13-41(60)57(39)5)35(33)12-14-46(30,34)3;1-42(56,24-59-29-8-4-3-5-9-29)36-22-31-33(14-15-35(51-31)43(45,46)47)54(36)16-6-7-17-57-18-19-58-28-12-10-26(11-13-28)39-38(41-49-25-50-53(41)2)40-37-30(34(55)23-48-40)20-27(44)21-32(37)52-39;1-41(23-57-28-9-5-3-6-10-28,35-21-31-30(50-35)15-16-34(51-31)42(44,45)46)56-18-8-4-7-17-55-27-13-11-25(12-14-27)38-37(40-48-24-49-53(40)2)39-36-29(33(54)22-47-39)19-26(43)20-32(36)52-38/h7,10,13,15,23-25,27,30,33-35,39H,6,8-9,11-12,14,16-22,26H2,1-5H3,(H,49,50)(H,54,59)(H,51,52,56);3-5,8-15,20-22,25,38-39,52,56H,6-7,16-19,23-24H2,1-2H3;3,5-6,9-16,19-21,24,37-38,50,52H,4,7-8,17-18,22-23H2,1-2H3/t30?,33?,34?,35?,39?,46-,47-;38-,39-,42?;37-,38-,41?/m011/s1.
What are the key properties of 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?
2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 2499.84 g/mol, XLogP of 22.98, 44 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9aS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-[6-methyl-5-[2-[2-[2-[3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7,8-dihydropyrazino[2,3-b]pyrazin-5-yl]ethoxy]ethoxy]ethoxy]-3-pyridinyl]acetamide;(3S,4R)-11-fluoro-3-[4-[2-[4-[2-(2-hydroxy-1-phenylsulfanylpropan-2-yl)-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]butoxy]ethoxy]phenyl]-4-(2-methyl-1,2,4-triazol-3-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;(3S,4R)-11-fluoro-4-(2-methyl-1,2,4-triazol-3-yl)-3-[4-[5-[1-phenylsulfanyl-2-[5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]propan-2-yl]oxypentoxy]phenyl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 161166142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).