(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C86H118Cl2N8O10S2 — CID 161214174

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 161214174) has the molecular formula C86H118Cl2N8O10S2 and a molecular weight of 1558.98 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 161214174
• Molecular Formula: C86H118Cl2N8O10S2
• Molecular Weight: 1558.98 g/mol
• Exact Mass: 1556.78
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@]1(CN2CCN3CCCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN3CCCCC[C@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/2C43H59ClN4O5S/c2*1-30-9-7-19-43(52-3,28-46-21-22-47-20-6-4-5-11-36(47)26-46)38-15-12-34(38)25-48-27-42(18-8-10-32-23-35(44)14-16-37(32)42)29-53-40-17-13-33(24-39(40)48)41(49)45-54(50,51)31(30)2/h2*7,13-14,16-17,19,23-24,30-31,34,36,38H,4-6,8-12,15,18,20-22,25-29H2,1-3H3,(H,45,49)/b2*19-7+/t30-,31+,34-,36+,38+,42-,43-;30-,31+,34-,36-,38+,42-,43-/m00/s1
• InChIKey: UWQDHPAOXYOQGD-DWMLGSGYSA-N
• XLogP: 13.66
• TPSA: 182.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.98
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 161214174) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@]1(CN2CCN3CCCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN3CCCCC[C@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is UWQDHPAOXYOQGD-DWMLGSGYSA-N. The full InChI is InChI=1S/2C43H59ClN4O5S/c2*1-30-9-7-19-43(52-3,28-46-21-22-47-20-6-4-5-11-36(47)26-46)38-15-12-34(38)25-48-27-42(18-8-10-32-23-35(44)14-16-37(32)42)29-53-40-17-13-33(24-39(40)48)41(49)45-54(50,51)31(30)2/h2*7,13-14,16-17,19,23-24,30-31,34,36,38H,4-6,8-12,15,18,20-22,25-29H2,1-3H3,(H,45,49)/b2*19-7+/t30-,31+,34-,36+,38+,42-,43-;30-,31+,34-,36-,38+,42-,43-/m00/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 1558.98 g/mol, XLogP of 13.66, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aS)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(10aR)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepin-2-yl]methyl]-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 161214174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).