[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate

C37H47ClN4O7S — CID 146545124

About [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 146545124) has the molecular formula C37H47ClN4O7S and a molecular weight of 727.32 g/mol. Its IUPAC name is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 146545124
• Molecular Formula: C37H47ClN4O7S
• Molecular Weight: 727.32 g/mol
• Exact Mass: 726.29
• IUPAC Name: [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)O[C@H]2/C=C/COC(C)(C)C(=O)NS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1
• InChI: InChI=1S/C37H47ClN4O7S/c1-36(2)34(43)39-50(45,46)28-10-13-33-31(21-28)42(23-37(24-47-33)14-4-6-25-20-27(38)9-12-30(25)37)22-26-8-11-29(26)32(7-5-19-48-36)49-35(44)41-17-15-40(3)16-18-41/h5,7,9-10,12-13,20-21,26,29,32H,4,6,8,11,14-19,22-24H2,1-3H3,(H,39,43)/b7-5+/t26-,29+,32-,37-/m0/s1
• InChIKey: BPFJRJCAVYQJGT-XVMMYGMFSA-N
• XLogP: 4.76
• TPSA: 117.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.32
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate (CID 146545124) is [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)O[C@H]2/C=C/COC(C)(C)C(=O)NS(=O)(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)CC1.

What is the InChIKey of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is BPFJRJCAVYQJGT-XVMMYGMFSA-N. The full InChI is InChI=1S/C37H47ClN4O7S/c1-36(2)34(43)39-50(45,46)28-10-13-33-31(21-28)42(23-37(24-47-33)14-4-6-25-20-27(38)9-12-30(25)37)22-26-8-11-29(26)32(7-5-19-48-36)49-35(44)41-17-15-40(3)16-18-41/h5,7,9-10,12-13,20-21,26,29,32H,4,6,8,11,14-19,22-24H2,1-3H3,(H,39,43)/b7-5+/t26-,29+,32-,37-/m0/s1.

What are the key properties of [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate?

[(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 727.32 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R,7S,8E,22S)-7'-chloro-12,12-dimethyl-13,15,15-trioxospiro[11,20-dioxa-15λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene-22,4'-2,3-dihydro-1H-naphthalene]-7-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146545124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).