10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

C89H107Br3N12O9S4 — CID 159819801

About 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one

10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (PubChem CID 159819801) has the molecular formula C89H107Br3N12O9S4 and a molecular weight of 1856.89 g/mol. Its IUPAC name is 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

Molecular Properties

• Compound Name: 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• PubChem CID: 159819801
• Molecular Formula: C89H107Br3N12O9S4
• Molecular Weight: 1856.89 g/mol
• Exact Mass: 1852.47
• IUPAC Name: 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
• SMILES: CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCSCC4)cc3)N2C1=S.COCCN(C)CCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C(C)C)C(=S)N32)cc1.COCCN(CCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C(C)C)C(=S)N32)cc1)CCOC
• InChI: InChI=1S/C31H39BrN4O4S.C29H35BrN4O3S.C29H33BrN4O2S2/c1-20(2)35-30(37)27-19-25-24-18-22(32)8-11-26(24)33-28(25)29(36(27)31(35)41)21-6-9-23(10-7-21)40-15-5-12-34(13-16-38-3)14-17-39-4;1-18(2)33-28(35)25-17-23-22-16-20(30)8-11-24(22)31-26(23)27(34(25)29(33)38)19-6-9-21(10-7-19)37-14-5-12-32(3)13-15-36-4;1-18(2)33-28(35)25-17-23-22-16-20(30)6-9-24(22)31-26(23)27(34(25)29(33)37)19-4-7-21(8-5-19)36-13-3-10-32-11-14-38-15-12-32/h6-11,18,20,27,29,33H,5,12-17,19H2,1-4H3;6-11,16,18,25,27,31H,5,12-15,17H2,1-4H3;4-9,16,18,25,27,31H,3,10-15,17H2,1-2H3
• InChIKey: NMBXJAGGSYBVOG-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 183.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.89
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The IUPAC name of 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one (CID 159819801) is 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one.

What is the SMILES notation for 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The canonical SMILES for 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is CC(C)N1C(=O)C2Cc3c([nH]c4ccc(Br)cc34)C(c3ccc(OCCCN4CCSCC4)cc3)N2C1=S.COCCN(C)CCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C(C)C)C(=S)N32)cc1.COCCN(CCCOc1ccc(C2c3[nH]c4ccc(Br)cc4c3CC3C(=O)N(C(C)C)C(=S)N32)cc1)CCOC.

What is the InChIKey of 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

The InChIKey is NMBXJAGGSYBVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN4O4S.C29H35BrN4O3S.C29H33BrN4O2S2/c1-20(2)35-30(37)27-19-25-24-18-22(32)8-11-26(24)33-28(25)29(36(27)31(35)41)21-6-9-23(10-7-21)40-15-5-12-34(13-16-38-3)14-17-39-4;1-18(2)33-28(35)25-17-23-22-16-20(30)8-11-24(22)31-26(23)27(34(25)29(33)38)19-6-9-21(10-7-19)37-14-5-12-32(3)13-15-36-4;1-18(2)33-28(35)25-17-23-22-16-20(30)6-9-24(22)31-26(23)27(34(25)29(33)37)19-4-7-21(8-5-19)36-13-3-10-32-11-14-38-15-12-32/h6-11,18,20,27,29,33H,5,12-17,19H2,1-4H3;6-11,16,18,25,27,31H,5,12-15,17H2,1-4H3;4-9,16,18,25,27,31H,3,10-15,17H2,1-2H3.

What are the key properties of 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one?

10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one has a molecular weight of 1856.89 g/mol, XLogP of 15.87, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[3-[bis(2-methoxyethyl)amino]propoxy]phenyl]-4-bromo-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-10-[4-[3-[2-methoxyethyl(methyl)amino]propoxy]phenyl]-13-propan-2-yl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one;4-bromo-13-propan-2-yl-12-sulfanylidene-10-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one is sourced from PubChem (CID 159819801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).