(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine

C84H114Cl2N8O13S2 — CID 158441654

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine (PubChem CID 158441654) has the molecular formula C84H114Cl2N8O13S2 and a molecular weight of 1578.92 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine
• PubChem CID: 158441654
• Molecular Formula: C84H114Cl2N8O13S2
• Molecular Weight: 1578.92 g/mol
• Exact Mass: 1576.73
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine
• SMILES: C1CN(C2COC2)CCN1.CCO[C@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCO[C@]1(CN2CCN(C3COC3)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C42H57ClN4O6S.C35H43ClN2O6S.C7H14N2O/c1-4-53-42(27-45-17-19-46(20-18-45)35-24-51-25-35)16-5-7-29(2)30(3)54(49,50)44-40(48)32-10-14-39-38(22-32)47(23-33-9-12-37(33)42)26-41(28-52-39)15-6-8-31-21-34(43)11-13-36(31)41;1-4-44-35(21-39)16-5-7-23(2)24(3)45(41,42)37-33(40)26-10-14-32-31(18-26)38(19-27-9-12-30(27)35)20-34(22-43-32)15-6-8-25-17-28(36)11-13-29(25)34;1-3-9(4-2-8-1)7-5-10-6-7/h5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48);5,10-11,13-14,16-18,21,23-24,27,30H,4,6-9,12,15,19-20,22H2,1-3H3,(H,37,40);7-8H,1-6H2/b2*16-5+;/t29-,30+,33-,37+,41-,42-;23-,24+,27-,30+,34-,35-;/m00./s1
• InChIKey: HCWSZGXECWNZHF-KHFQGYAYSA-N
• XLogP: 10.82
• TPSA: 227.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1578.92
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine (CID 158441654) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine is C1CN(C2COC2)CCN1.CCO[C@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CCO[C@]1(CN2CCN(C3COC3)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine?

The InChIKey is HCWSZGXECWNZHF-KHFQGYAYSA-N. The full InChI is InChI=1S/C42H57ClN4O6S.C35H43ClN2O6S.C7H14N2O/c1-4-53-42(27-45-17-19-46(20-18-45)35-24-51-25-35)16-5-7-29(2)30(3)54(49,50)44-40(48)32-10-14-39-38(22-32)47(23-33-9-12-37(33)42)26-41(28-52-39)15-6-8-31-21-34(43)11-13-36(31)41;1-4-44-35(21-39)16-5-7-23(2)24(3)45(41,42)37-33(40)26-10-14-32-31(18-26)38(19-27-9-12-30(27)35)20-34(22-43-32)15-6-8-25-17-28(36)11-13-29(25)34;1-3-9(4-2-8-1)7-5-10-6-7/h5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48);5,10-11,13-14,16-18,21,23-24,27,30H,4,6-9,12,15,19-20,22H2,1-3H3,(H,37,40);7-8H,1-6H2/b2*16-5+;/t29-,30+,33-,37+,41-,42-;23-,24+,27-,30+,34-,35-;/m00./s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine has a molecular weight of 1578.92 g/mol, XLogP of 10.82, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-carbaldehyde;1-(oxetan-3-yl)piperazine is sourced from PubChem (CID 158441654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).