(4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C44H63ClN4O5S — CID 142444226

About (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 142444226) has the molecular formula C44H63ClN4O5S and a molecular weight of 795.53 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

• Compound Name: (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
• PubChem CID: 142444226
• Molecular Formula: C44H63ClN4O5S
• Molecular Weight: 795.53 g/mol
• Exact Mass: 794.42
• IUPAC Name: (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
• SMILES: CN1CCN2CCCCC2C1.COCCC1C(C)C/C=C/C(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O
• InChI: InChI=1S/C35H45ClN2O5S.C9H18N2/c1-23-6-4-8-31(42-3)28-12-9-26(28)20-38-21-35(16-5-7-24-18-27(36)11-13-29(24)35)22-43-32-14-10-25(19-30(32)38)34(39)37-44(40)33(23)15-17-41-2;1-10-6-7-11-5-3-2-4-9(11)8-10/h4,8,10-11,13-14,18-19,23,26,28,31,33H,5-7,9,12,15-17,20-22H2,1-3H3,(H,37,39);9H,2-8H2,1H3/b8-4+;/t23?,26?,28?,31?,33?,35-,44?;/m0./s1
• InChIKey: NEFBPSWINDUYED-GTKHRSFOSA-N
• XLogP: 7.04
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.53
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The IUPAC name of (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 142444226) is (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

What is the SMILES notation for (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The canonical SMILES for (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CN1CCN2CCCCC2C1.COCCC1C(C)C/C=C/C(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.

What is the InChIKey of (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The InChIKey is NEFBPSWINDUYED-GTKHRSFOSA-N. The full InChI is InChI=1S/C35H45ClN2O5S.C9H18N2/c1-23-6-4-8-31(42-3)28-12-9-26(28)20-38-21-35(16-5-7-24-18-27(36)11-13-29(24)35)22-43-32-14-10-25(19-30(32)38)34(39)37-44(40)33(23)15-17-41-2;1-10-6-7-11-5-3-2-4-9(11)8-10/h4,8,10-11,13-14,18-19,23,26,28,31,33H,5-7,9,12,15-17,20-22H2,1-3H3,(H,37,39);9H,2-8H2,1H3/b8-4+;/t23?,26?,28?,31?,33?,35-,44?;/m0./s1.

What are the key properties of (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

(4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 795.53 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E)-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 142444226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).