1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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

C86H122Cl2N8O11S2 — CID 159525069

About 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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 (PubChem CID 159525069) has the molecular formula C86H122Cl2N8O11S2 and a molecular weight of 1579.01 g/mol. Its IUPAC name is 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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.

Molecular Properties

• Compound Name: 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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
• PubChem CID: 159525069
• Molecular Formula: C86H122Cl2N8O11S2
• Molecular Weight: 1579.01 g/mol
• Exact Mass: 1576.81
• IUPAC Name: 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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
• SMILES: CC(C)(C)N1CCNCC1.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(C(C)(C)C)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/C43H61ClN4O5S.C35H43ClN2O6S.C8H18N2/c1-7-53-43(28-46-20-22-48(23-21-46)41(4,5)6)19-8-10-30(2)31(3)54(50,51)45-40(49)33-13-17-39-38(25-33)47(26-34-12-15-37(34)43)27-42(29-52-39)18-9-11-32-24-35(44)14-16-36(32)42;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;1-8(2,3)10-6-4-9-5-7-10/h8,13-14,16-17,19,24-25,30-31,34,37H,7,9-12,15,18,20-23,26-29H2,1-6H3,(H,45,49);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);9H,4-7H2,1-3H3/b19-8+;16-5+;/t30-,31+,34-,37+,42-,43-;23-,24+,27-,30+,34-,35-;/m00./s1
• InChIKey: MCGZPPLTPOTMSG-LDVQHHPCSA-N
• XLogP: 13.62
• TPSA: 208.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.01
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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?

The IUPAC name of 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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 (CID 159525069) is 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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.

What is the SMILES notation for 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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?

The canonical SMILES for 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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 is CC(C)(C)N1CCNCC1.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(C(C)(C)C)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 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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?

The InChIKey is MCGZPPLTPOTMSG-LDVQHHPCSA-N. The full InChI is InChI=1S/C43H61ClN4O5S.C35H43ClN2O6S.C8H18N2/c1-7-53-43(28-46-20-22-48(23-21-46)41(4,5)6)19-8-10-30(2)31(3)54(50,51)45-40(49)33-13-17-39-38(25-33)47(26-34-12-15-37(34)43)27-42(29-52-39)18-9-11-32-24-35(44)14-16-36(32)42;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;1-8(2,3)10-6-4-9-5-7-10/h8,13-14,16-17,19,24-25,30-31,34,37H,7,9-12,15,18,20-23,26-29H2,1-6H3,(H,45,49);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);9H,4-7H2,1-3H3/b19-8+;16-5+;/t30-,31+,34-,37+,42-,43-;23-,24+,27-,30+,34-,35-;/m00./s1.

What are the key properties of 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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 has a molecular weight of 1579.01 g/mol, XLogP of 13.62, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylpiperazine;(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[(4-tert-butylpiperazin-1-yl)methyl]-7-chloro-7'-ethoxy-11',12'-dimethyl-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 is sourced from PubChem (CID 159525069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).