tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate

C126H127N23O15 — CID 158092238

About tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate

tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate (PubChem CID 158092238) has the molecular formula C126H127N23O15 and a molecular weight of 2203.55 g/mol. Its IUPAC name is tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate.

Molecular Properties

• Compound Name: tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate
• PubChem CID: 158092238
• Molecular Formula: C126H127N23O15
• Molecular Weight: 2203.55 g/mol
• Exact Mass: 2201.99
• IUPAC Name: tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate
• SMILES: C=C(C)n1nc(C)c2c3c(c(-c4ccc(OC(C)=O)cc4)nc21)c(=O)[nH]c1cc(N2CCCCC2)ccc13.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5ccc(O)cc5)c5c(=O)[nH]c6ccccc6c5c34)cc2)CC1.COc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.Cc1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc(OC(=O)C(C)(C)C)cc3)c3c(=O)[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c12
• InChI: InChI=1S/C39H46N6O7.C31H27N7O3.C30H29N5O3.C26H25N5O2/c1-22-28-29-26-16-13-24(43-17-19-44(20-18-43)35(48)51-38(5,6)7)21-27(26)40-33(46)30(29)31(41-32(28)45(42-22)36(49)52-39(8,9)10)23-11-14-25(15-12-23)50-34(47)37(2,3)4;1-37-14-16-38(17-15-37)20-10-6-19(7-11-20)30(40)34-29-26-24-22-4-2-3-5-23(22)32-31(41)25(24)27(33-28(26)35-36-29)18-8-12-21(39)13-9-18;1-17(2)35-29-25(18(3)33-35)26-23-13-10-21(34-14-6-5-7-15-34)16-24(23)31-30(37)27(26)28(32-29)20-8-11-22(12-9-20)38-19(4)36;1-15-21-22-19-11-8-17(31-12-4-3-5-13-31)14-20(19)27-26(32)23(22)24(28-25(21)30-29-15)16-6-9-18(33-2)10-7-16/h11-16,21H,17-20H2,1-10H3,(H,40,46);2-13,39H,14-17H2,1H3,(H,32,41)(H2,33,34,35,36,40);8-13,16H,1,5-7,14-15H2,2-4H3,(H,31,37);6-11,14H,3-5,12-13H2,1-2H3,(H,27,32)(H,28,29,30)
• InChIKey: FOGAZJTVSVHZNU-UHFFFAOYSA-N
• XLogP: 22.26
• TPSA: 459.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2203.55
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The IUPAC name of tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate (CID 158092238) is tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate.

What is the SMILES notation for tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The canonical SMILES for tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate is C=C(C)n1nc(C)c2c3c(c(-c4ccc(OC(C)=O)cc4)nc21)c(=O)[nH]c1cc(N2CCCCC2)ccc13.CN1CCN(c2ccc(C(=O)Nc3n[nH]c4nc(-c5ccc(O)cc5)c5c(=O)[nH]c6ccccc6c5c34)cc2)CC1.COc1ccc(-c2nc3n[nH]c(C)c3c3c2c(=O)[nH]c2cc(N4CCCCC4)ccc23)cc1.Cc1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc(OC(=O)C(C)(C)C)cc3)c3c(=O)[nH]c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3c12.

What is the InChIKey of tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

The InChIKey is FOGAZJTVSVHZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O7.C31H27N7O3.C30H29N5O3.C26H25N5O2/c1-22-28-29-26-16-13-24(43-17-19-44(20-18-43)35(48)51-38(5,6)7)21-27(26)40-33(46)30(29)31(41-32(28)45(42-22)36(49)52-39(8,9)10)23-11-14-25(15-12-23)50-34(47)37(2,3)4;1-37-14-16-38(17-15-37)20-10-6-19(7-11-20)30(40)34-29-26-24-22-4-2-3-5-23(22)32-31(41)25(24)27(33-28(26)35-36-29)18-8-12-21(39)13-9-18;1-17(2)35-29-25(18(3)33-35)26-23-13-10-21(34-14-6-5-7-15-34)16-24(23)31-30(37)27(26)28(32-29)20-8-11-22(12-9-20)38-19(4)36;1-15-21-22-19-11-8-17(31-12-4-3-5-13-31)14-20(19)27-26(32)23(22)24(28-25(21)30-29-15)16-6-9-18(33-2)10-7-16/h11-16,21H,17-20H2,1-10H3,(H,40,46);2-13,39H,14-17H2,1H3,(H,32,41)(H2,33,34,35,36,40);8-13,16H,1,5-7,14-15H2,2-4H3,(H,31,37);6-11,14H,3-5,12-13H2,1-2H3,(H,27,32)(H,28,29,30).

What are the key properties of tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate?

tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate has a molecular weight of 2203.55 g/mol, XLogP of 22.26, 14 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 11-[4-(2,2-dimethylpropanoyloxy)phenyl]-16-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;N-[11-(4-hydroxyphenyl)-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaen-16-yl]-4-(4-methylpiperazin-1-yl)benzamide;11-(4-methoxyphenyl)-16-methyl-5-piperidin-1-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one;[4-(16-methyl-9-oxo-5-piperidin-1-yl-14-prop-1-en-2-yl-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-11-yl)phenyl] acetate is sourced from PubChem (CID 158092238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).