(4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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

C36H48ClN3O3S — CID 142445065

About (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 142445065) has the molecular formula C36H48ClN3O3S and a molecular weight of 638.32 g/mol. Its IUPAC name is (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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: 142445065
• Molecular Formula: C36H48ClN3O3S
• Molecular Weight: 638.32 g/mol
• Exact Mass: 637.31
• IUPAC Name: (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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: CC1C/C=C/C(CCN(C)C)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C
• InChI: InChI=1S/C36H48ClN3O3S/c1-24-7-5-8-26(16-18-39(3)4)31-13-10-29(31)21-40-22-36(17-6-9-27-19-30(37)12-14-32(27)36)23-43-34-15-11-28(20-33(34)40)35(41)38-44(42)25(24)2/h5,8,11-12,14-15,19-20,24-26,29,31H,6-7,9-10,13,16-18,21-23H2,1-4H3,(H,38,41)/b8-5+/t24?,25?,26?,29?,31?,36-,44?/m0/s1
• InChIKey: VMKCFNDBZPHMPU-SKIHXDBDSA-N
• XLogP: 6.79
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.32
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 142445065) is (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 CC1C/C=C/C(CCN(C)C)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.

What is the InChIKey of (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 VMKCFNDBZPHMPU-SKIHXDBDSA-N. The full InChI is InChI=1S/C36H48ClN3O3S/c1-24-7-5-8-26(16-18-39(3)4)31-13-10-29(31)21-40-22-36(17-6-9-27-19-30(37)12-14-32(27)36)23-43-34-15-11-28(20-33(34)40)35(41)38-44(42)25(24)2/h5,8,11-12,14-15,19-20,24-26,29,31H,6-7,9-10,13,16-18,21-23H2,1-4H3,(H,38,41)/b8-5+/t24?,25?,26?,29?,31?,36-,44?/m0/s1.

What are the key properties of (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 638.32 g/mol, XLogP of 6.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8'E)-7-chloro-7'-[2-(dimethylamino)ethyl]-11',12'-dimethyl-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 142445065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).