3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide

C169H224N22O28S4 — CID 158597997

About 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide

3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 158597997) has the molecular formula C169H224N22O28S4 and a molecular weight of 3140.04 g/mol. Its IUPAC name is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 158597997
• Molecular Formula: C169H224N22O28S4
• Molecular Weight: 3140.04 g/mol
• Exact Mass: 3137.57
• IUPAC Name: 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide
• SMILES: CCO[C@H]1/C=C/[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cn(C)nc2OC)C[C@H]1C.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(N3CCN4CCOC[C@@H]4C3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OCCN2CCOCC2)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](O)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C45H60N6O8S.C44H60N6O6S.C41H53N5O7S.C39H51N5O7S/c1-30-8-12-37-32(23-30)7-6-16-45(37)28-51-25-34-9-11-35(34)40(55-4)15-14-39(58-22-19-50-17-20-57-21-18-50)31(2)27-60(54,48-43(53)36-26-49(3)46-44(36)56-5)47-42(52)33-10-13-41(59-29-45)38(51)24-33;1-30-9-13-38-32(20-30)7-5-15-44(38)28-50-22-34-10-12-37(34)40(54-3)8-4-6-31(2)27-57(53,45-42(51)33-11-14-41(56-29-44)39(50)21-33)46-43(52)49-23-35(24-49)48-17-16-47-18-19-55-26-36(47)25-48;1-7-52-35-16-17-36(50-5)31-13-11-30(31)21-46-24-41(18-8-9-28-19-26(2)10-14-33(28)41)25-53-37-15-12-29(20-34(37)46)38(47)43-54(49,23-27(35)3)44-39(48)32-22-45(4)42-40(32)51-6;1-24-8-12-31-26(17-24)7-6-16-39(31)22-44-19-28-9-11-29(28)34(49-4)15-13-33(45)25(2)21-52(48,42-37(47)30-20-43(3)40-38(30)50-5)41-36(46)27-10-14-35(51-23-39)32(44)18-27/h8,10,12-15,23-24,26,31,34-35,39-40H,6-7,9,11,16-22,25,27-29H2,1-5H3,(H,47,48,52,53,54);4,8-9,11,13-14,20-21,31,34-37,40H,5-7,10,12,15-19,22-29H2,1-3H3,(H,45,46,51,52,53);10,12,14-17,19-20,22,27,30-31,35-36H,7-9,11,13,18,21,23-25H2,1-6H3,(H,43,44,47,48,49);8,10,12,14,17-18,20,25,28-29,33-34,45H,6-7,9,11,13,15-16,19,21-23H2,1-5H3,(H,41,42,46,47,48)/b15-14+;8-4+;17-16+;/t31-,34+,35-,39+,40+,45+,60?;31-,34-,36-,37+,40-,44-,57?;27-,30+,31-,35+,36+,41+,54?;25-,28+,29-,33+,34+,39+,52?/m1011/s1
• InChIKey: HVGUTXRVPZKMOJ-CRQSHWDOSA-N
• XLogP: 20.98
• TPSA: 540.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 21
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3140.04
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide (CID 158597997) is 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide is CCO[C@H]1/C=C/[C@H](OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(C)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cn(C)nc2OC)C[C@H]1C.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)N2CC(N3CCN4CCOC[C@@H]4C3)C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/[C@H](OCCN2CCOCC2)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)CC[C@H](O)[C@H](C)C1)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide?

The InChIKey is HVGUTXRVPZKMOJ-CRQSHWDOSA-N. The full InChI is InChI=1S/C45H60N6O8S.C44H60N6O6S.C41H53N5O7S.C39H51N5O7S/c1-30-8-12-37-32(23-30)7-6-16-45(37)28-51-25-34-9-11-35(34)40(55-4)15-14-39(58-22-19-50-17-20-57-21-18-50)31(2)27-60(54,48-43(53)36-26-49(3)46-44(36)56-5)47-42(52)33-10-13-41(59-29-45)38(51)24-33;1-30-9-13-38-32(20-30)7-5-15-44(38)28-50-22-34-10-12-37(34)40(54-3)8-4-6-31(2)27-57(53,45-42(51)33-11-14-41(56-29-44)39(50)21-33)46-43(52)49-23-35(24-49)48-17-16-47-18-19-55-26-36(47)25-48;1-7-52-35-16-17-36(50-5)31-13-11-30(31)21-46-24-41(18-8-9-28-19-26(2)10-14-33(28)41)25-53-37-15-12-29(20-34(37)46)38(47)43-54(49,23-27(35)3)44-39(48)32-22-45(4)42-40(32)51-6;1-24-8-12-31-26(17-24)7-6-16-39(31)22-44-19-28-9-11-29(28)34(49-4)15-13-33(45)25(2)21-52(48,42-37(47)30-20-43(3)40-38(30)50-5)41-36(46)27-10-14-35(51-23-39)32(44)18-27/h8,10,12-15,23-24,26,31,34-35,39-40H,6-7,9,11,16-22,25,27-29H2,1-5H3,(H,47,48,52,53,54);4,8-9,11,13-14,20-21,31,34-37,40H,5-7,10,12,15-19,22-29H2,1-3H3,(H,45,46,51,52,53);10,12,14-17,19-20,22,27,30-31,35-36H,7-9,11,13,18,21,23-25H2,1-6H3,(H,43,44,47,48,49);8,10,12,14,17-18,20,25,28-29,33-34,45H,6-7,9,11,13,15-16,19,21-23H2,1-5H3,(H,41,42,46,47,48)/b15-14+;8-4+;17-16+;/t31-,34+,35-,39+,40+,45+,60?;31-,34-,36-,37+,40-,44-,57?;27-,30+,31-,35+,36+,41+,54?;25-,28+,29-,33+,34+,39+,52?/m1011/s1.

What are the key properties of 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide?

3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 3140.04 g/mol, XLogP of 20.98, 21 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-10'-ethoxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'S,10'S,11'S)-10'-hydroxy-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,10'S,11'S)-7'-methoxy-7,11'-dimethyl-10'-(2-morpholin-4-ylethoxy)-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 158597997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).