tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid

C76H80N8O12 — CID 158423657

About tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid

tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid (PubChem CID 158423657) has the molecular formula C76H80N8O12 and a molecular weight of 1297.52 g/mol. Its IUPAC name is tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid
• PubChem CID: 158423657
• Molecular Formula: C76H80N8O12
• Molecular Weight: 1297.52 g/mol
• Exact Mass: 1296.59
• IUPAC Name: tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid
• SMILES: CCOC(=O)C1NCCc2c1c1ccccc1n2Cc1ccc(C(=O)OC(C)(C)C)cc1.CN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)O)cc3)C2C1=O.CN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)C2C1=O
• InChI: InChI=1S/C27H29N3O4.C26H30N2O4.C23H21N3O4/c1-27(2,3)34-26(33)18-11-9-17(10-12-18)15-30-20-8-6-5-7-19(20)23-21(30)13-14-29-22(31)16-28(4)25(32)24(23)29;1-5-31-25(30)23-22-19-8-6-7-9-20(19)28(21(22)14-15-27-23)16-17-10-12-18(13-11-17)24(29)32-26(2,3)4;1-24-13-19(27)25-11-10-18-20(21(25)22(24)28)16-4-2-3-5-17(16)26(18)12-14-6-8-15(9-7-14)23(29)30/h5-12,24H,13-16H2,1-4H3;6-13,23,27H,5,14-16H2,1-4H3;2-9,21H,10-13H2,1H3,(H,29,30)
• InChIKey: HAUCRRVFMJRBTD-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 224.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.52
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid?

The IUPAC name of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid (CID 158423657) is tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid.

What is the SMILES notation for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid?

The canonical SMILES for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid is CCOC(=O)C1NCCc2c1c1ccccc1n2Cc1ccc(C(=O)OC(C)(C)C)cc1.CN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)O)cc3)C2C1=O.CN1CC(=O)N2CCc3c(c4ccccc4n3Cc3ccc(C(=O)OC(C)(C)C)cc3)C2C1=O.

What is the InChIKey of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid?

The InChIKey is HAUCRRVFMJRBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C26H30N2O4.C23H21N3O4/c1-27(2,3)34-26(33)18-11-9-17(10-12-18)15-30-20-8-6-5-7-19(20)23-21(30)13-14-29-22(31)16-28(4)25(32)24(23)29;1-5-31-25(30)23-22-19-8-6-7-9-20(19)28(21(22)14-15-27-23)16-17-10-12-18(13-11-17)24(29)32-26(2,3)4;1-24-13-19(27)25-11-10-18-20(21(25)22(24)28)16-4-2-3-5-17(16)26(18)12-14-6-8-15(9-7-14)23(29)30/h5-12,24H,13-16H2,1-4H3;6-13,23,27H,5,14-16H2,1-4H3;2-9,21H,10-13H2,1H3,(H,29,30).

What are the key properties of tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid?

tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid has a molecular weight of 1297.52 g/mol, XLogP of 10.22, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoate;ethyl 5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indole-1-carboxylate;4-[(4-methyl-3,6-dioxo-4,7,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-11-yl)methyl]benzoic acid is sourced from PubChem (CID 158423657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).