(4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine

C39H55ClN4O4S — CID 142444825

About (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine

(4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine (PubChem CID 142444825) has the molecular formula C39H55ClN4O4S and a molecular weight of 711.41 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine.

Molecular Properties

• Compound Name: (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine
• PubChem CID: 142444825
• Molecular Formula: C39H55ClN4O4S
• Molecular Weight: 711.41 g/mol
• Exact Mass: 710.36
• IUPAC Name: (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine
• SMILES: CCC1CC/C=C/C(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.CN1CCN(C)CC1
• InChI: InChI=1S/C33H41ClN2O4S.C6H14N2/c1-3-26-8-4-5-9-30(39-2)27-13-10-24(27)19-36-20-33(16-6-7-22-17-25(34)12-14-28(22)33)21-40-31-15-11-23(18-29(31)36)32(37)35-41(26)38;1-7-3-5-8(2)6-4-7/h5,9,11-12,14-15,17-18,24,26-27,30H,3-4,6-8,10,13,16,19-21H2,1-2H3,(H,35,37);3-6H2,1-2H3/b9-5+;/t24?,26?,27?,30?,33-,41?;/m0./s1
• InChIKey: IVFZVOHWHNYOGV-IMHYKVHUSA-N
• XLogP: 6.24
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.41
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine?

The IUPAC name of (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine (CID 142444825) is (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine.

What is the SMILES notation for (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine?

The canonical SMILES for (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine is CCC1CC/C=C/C(OC)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1=O.CN1CCN(C)CC1.

What is the InChIKey of (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine?

The InChIKey is IVFZVOHWHNYOGV-IMHYKVHUSA-N. The full InChI is InChI=1S/C33H41ClN2O4S.C6H14N2/c1-3-26-8-4-5-9-30(39-2)27-13-10-24(27)19-36-20-33(16-6-7-22-17-25(34)12-14-28(22)33)21-40-31-15-11-23(18-29(31)36)32(37)35-41(26)38;1-7-3-5-8(2)6-4-7/h5,9,11-12,14-15,17-18,24,26-27,30H,3-4,6-8,10,13,16,19-21H2,1-2H3,(H,35,37);3-6H2,1-2H3/b9-5+;/t24?,26?,27?,30?,33-,41?;/m0./s1.

What are the key properties of (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine?

(4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine has a molecular weight of 711.41 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E)-7-chloro-12'-ethyl-7'-methoxy-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;1,4-dimethylpiperazine is sourced from PubChem (CID 142444825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).