2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

C116H108ClN15O17 — CID 157173733

About 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate

2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (PubChem CID 157173733) has the molecular formula C116H108ClN15O17 and a molecular weight of 2019.68 g/mol. Its IUPAC name is 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.

Molecular Properties

• Compound Name: 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
• PubChem CID: 157173733
• Molecular Formula: C116H108ClN15O17
• Molecular Weight: 2019.68 g/mol
• Exact Mass: 2017.77
• IUPAC Name: 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate
• SMILES: CCCN1CCN(c2cc(Nc3ccc(C(=O)OC)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1.COC(=O)c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.COC(=O)c1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.O=C(O)CNc1cc(N2CCN(CCCc3ccc(Cl)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
• InChI: InChI=1S/C32H32N4O4.C29H27ClN4O4.C29H28N4O4.C26H21N3O5/c1-39-32(38)20-11-13-21(14-12-20)33-25-19-26(36-17-15-35(16-18-36)22-7-3-2-4-8-22)29-28-27(25)30(37)23-9-5-6-10-24(23)31(28)40-34-29;30-19-9-7-18(8-10-19)4-3-11-33-12-14-34(15-13-33)23-16-22(31-17-24(35)36)25-26-27(23)32-38-29(26)21-6-2-1-5-20(21)28(25)37;1-3-12-32-13-15-33(16-14-32)23-17-22(30-19-10-8-18(9-11-19)29(35)36-2)24-25-26(23)31-37-28(25)21-7-5-4-6-20(21)27(24)34;1-32-26(31)15-6-8-16(9-7-15)27-19-14-20(29-10-12-33-13-11-29)23-22-21(19)24(30)17-4-2-3-5-18(17)25(22)34-28-23/h5-6,9-14,19,22,33H,2-4,7-8,15-18H2,1H3;1-2,5-10,16,31H,3-4,11-15,17H2,(H,35,36);4-11,17,30H,3,12-16H2,1-2H3;2-9,14,27H,10-13H2,1H3
• InChIKey: ANTOMYIZPGZDKP-UHFFFAOYSA-N
• XLogP: 20.48
• TPSA: 368.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.68
LogP ≤ 5	20.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?

The IUPAC name of 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate (CID 157173733) is 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate.

What is the SMILES notation for 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?

The canonical SMILES for 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is CCCN1CCN(c2cc(Nc3ccc(C(=O)OC)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1.COC(=O)c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.COC(=O)c1ccc(Nc2cc(N3CCOCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.O=C(O)CNc1cc(N2CCN(CCCc3ccc(Cl)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3.

What is the InChIKey of 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?

The InChIKey is ANTOMYIZPGZDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4.C29H27ClN4O4.C29H28N4O4.C26H21N3O5/c1-39-32(38)20-11-13-21(14-12-20)33-25-19-26(36-17-15-35(16-18-36)22-7-3-2-4-8-22)29-28-27(25)30(37)23-9-5-6-10-24(23)31(28)40-34-29;30-19-9-7-18(8-10-19)4-3-11-33-12-14-34(15-13-33)23-16-22(31-17-24(35)36)25-26-27(23)32-38-29(26)21-6-2-1-5-20(21)28(25)37;1-3-12-32-13-15-33(16-14-32)23-17-22(30-19-10-8-18(9-11-19)29(35)36-2)24-25-26(23)31-37-28(25)21-7-5-4-6-20(21)27(24)34;1-32-26(31)15-6-8-16(9-7-15)27-19-14-20(29-10-12-33-13-11-29)23-22-21(19)24(30)17-4-2-3-5-18(17)25(22)34-28-23/h5-6,9-14,19,22,33H,2-4,7-8,15-18H2,1H3;1-2,5-10,16,31H,3-4,11-15,17H2,(H,35,36);4-11,17,30H,3,12-16H2,1-2H3;2-9,14,27H,10-13H2,1H3.

What are the key properties of 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate?

2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate has a molecular weight of 2019.68 g/mol, XLogP of 20.48, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12-[4-[3-(4-chlorophenyl)propyl]piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]acetic acid;methyl 4-[[12-(4-cyclohexylpiperazin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate;methyl 4-[(12-morpholin-4-yl-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl)amino]benzoate;methyl 4-[[8-oxo-12-(4-propylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]benzoate is sourced from PubChem (CID 157173733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).