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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate

C77H105BrClN17O14S — CID 157402075

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate (PubChem CID 157402075) has the molecular formula C77H105BrClN17O14S and a molecular weight of 1640.22 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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate.

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate
• PubChem CID: 157402075
• Molecular Formula: C77H105BrClN17O14S
• Molecular Weight: 1640.22 g/mol
• Exact Mass: 1637.66
• 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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cn(C)nc1Br.CCOC(=O)c1cn(C)nc1N1CCN2CCOC[C@@H]2C1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cn(C)nc2N2CCN3CCOC[C@@H]3C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.Cn1cc(C(=O)O)c(N2CCN3CCOC[C@@H]3C2)n1
• InChI: InChI=1S/C44H56ClN7O6S.C14H22N4O3.C12H18N4O3.C7H9BrN2O2/c1-29-6-4-8-39(56-3)35-12-9-32(35)22-52-27-44(15-5-7-30-20-33(45)11-13-37(30)44)28-58-40-14-10-31(21-38(40)52)42(53)47-59(55,26-29)48-43(54)36-24-49(2)46-41(36)51-17-16-50-18-19-57-25-34(50)23-51;1-3-21-14(19)12-9-16(2)15-13(12)18-5-4-17-6-7-20-10-11(17)8-18;1-14-7-10(12(17)18)11(13-14)16-3-2-15-4-5-19-8-9(15)6-16;1-3-12-7(11)5-4-10(2)9-6(5)8/h4,8,10-11,13-14,20-21,24,29,32,34-35,39H,5-7,9,12,15-19,22-23,25-28H2,1-3H3,(H,47,48,53,54,55);9,11H,3-8,10H2,1-2H3;7,9H,2-6,8H2,1H3,(H,17,18);4H,3H2,1-2H3/b8-4+;;;/t29-,32-,34-,35+,39-,44-,59?;11-;9-;/m000./s1
• InChIKey: BNHDHCVKDCBPGY-HBDZDZFHSA-N
• XLogP: 6.77
• TPSA: 305.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1640.22
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate?

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate (CID 157402075) 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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate.

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate?

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1Br.CCOC(=O)c1cn(C)nc1N1CCN2CCOC[C@@H]2C1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(NC(=O)c2cn(C)nc2N2CCN3CCOC[C@@H]3C2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.Cn1cc(C(=O)O)c(N2CCN3CCOC[C@@H]3C2)n1.

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate?

The InChIKey is BNHDHCVKDCBPGY-HBDZDZFHSA-N. The full InChI is InChI=1S/C44H56ClN7O6S.C14H22N4O3.C12H18N4O3.C7H9BrN2O2/c1-29-6-4-8-39(56-3)35-12-9-32(35)22-52-27-44(15-5-7-30-20-33(45)11-13-37(30)44)28-58-40-14-10-31(21-38(40)52)42(53)47-59(55,26-29)48-43(54)36-24-49(2)46-41(36)51-17-16-50-18-19-57-25-34(50)23-51;1-3-21-14(19)12-9-16(2)15-13(12)18-5-4-17-6-7-20-10-11(17)8-18;1-14-7-10(12(17)18)11(13-14)16-3-2-15-4-5-19-8-9(15)6-16;1-3-12-7(11)5-4-10(2)9-6(5)8/h4,8,10-11,13-14,20-21,24,29,32,34-35,39H,5-7,9,12,15-19,22-23,25-28H2,1-3H3,(H,47,48,53,54,55);9,11H,3-8,10H2,1-2H3;7,9H,2-6,8H2,1H3,(H,17,18);4H,3H2,1-2H3/b8-4+;;;/t29-,32-,34-,35+,39-,44-,59?;11-;9-;/m000./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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate?

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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate has a molecular weight of 1640.22 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 28 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-chloro-7'-methoxy-11'-methyl-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]-1-methylpyrazole-4-carboxylic acid;ethyl 3-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazole-4-carboxylate;ethyl 3-bromo-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 157402075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).