(4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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

C44H61ClN4O5S — CID 142444537

About (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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

(4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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 (PubChem CID 142444537) has the molecular formula C44H61ClN4O5S and a molecular weight of 793.51 g/mol. Its IUPAC name is (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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.

Molecular Properties

• Compound Name: (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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
• PubChem CID: 142444537
• Molecular Formula: C44H61ClN4O5S
• Molecular Weight: 793.51 g/mol
• Exact Mass: 792.41
• IUPAC Name: (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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
• SMILES: COCCC1C(C)C/C=C/[C@@](CN2CCN3CCCCC3C2)(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O
• InChI: InChI=1S/C44H61ClN4O5S/c1-31-8-6-19-44(53-3,29-47-21-22-48-20-5-4-10-36(48)27-47)38-14-11-34(38)26-49-28-43(18-7-9-32-24-35(45)13-15-37(32)43)30-54-40-16-12-33(25-39(40)49)42(50)46-55(51)41(31)17-23-52-2/h6,12-13,15-16,19,24-25,31,34,36,38,41H,4-5,7-11,14,17-18,20-23,26-30H2,1-3H3,(H,46,50)/b19-6+/t31?,34?,36?,38?,41?,43-,44-,55?/m0/s1
• InChIKey: BRRHOKFPRRXSMN-DUHKJXLLSA-N
• XLogP: 6.79
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.51
LogP ≤ 5	6.79
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,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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?

The IUPAC name of (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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 (CID 142444537) is (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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.

What is the SMILES notation for (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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?

The canonical SMILES for (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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 is COCCC1C(C)C/C=C/[C@@](CN2CCN3CCCCC3C2)(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.

What is the InChIKey of (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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?

The InChIKey is BRRHOKFPRRXSMN-DUHKJXLLSA-N. The full InChI is InChI=1S/C44H61ClN4O5S/c1-31-8-6-19-44(53-3,29-47-21-22-48-20-5-4-10-36(48)27-47)38-14-11-34(38)26-49-28-43(18-7-9-32-24-35(45)13-15-37(32)43)30-54-40-16-12-33(25-39(40)49)42(50)46-55(51)41(31)17-23-52-2/h6,12-13,15-16,19,24-25,31,34,36,38,41H,4-5,7-11,14,17-18,20-23,26-30H2,1-3H3,(H,46,50)/b19-6+/t31?,34?,36?,38?,41?,43-,44-,55?/m0/s1.

What are the key properties of (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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?

(4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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 has a molecular weight of 793.51 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7'R,8'E)-7'-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-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 is sourced from PubChem (CID 142444537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).