13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C68H70N12O7S — CID 143427399

About 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 143427399) has the molecular formula C68H70N12O7S and a molecular weight of 1199.45 g/mol. Its IUPAC name is 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

• Compound Name: 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• PubChem CID: 143427399
• Molecular Formula: C68H70N12O7S
• Molecular Weight: 1199.45 g/mol
• Exact Mass: 1198.52
• IUPAC Name: 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
• SMILES: CN(Cc1cnc(N2CCN(C(=O)C3=Cc4ccccc4-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)nc1)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ncccn2)CC1)=Cc1ccccc1-3
• InChI: InChI=1S/C68H70N12O7S/c1-74(41-44-39-71-68(72-40-44)78-33-29-76(30-34-78)65(83)52-36-48-18-9-11-20-54(48)62-60(46-15-6-3-7-16-46)56-24-22-50(66(84)85)38-58(56)80(62)43-52)88(86,87)73-63(81)49-21-23-55-57(37-49)79-42-51(64(82)75-27-31-77(32-28-75)67-69-25-12-26-70-67)35-47-17-8-10-19-53(47)61(79)59(55)45-13-4-2-5-14-45/h8-12,17-26,35-40,45-46H,2-7,13-16,27-34,41-43H2,1H3,(H,73,81)(H,84,85)
• InChIKey: AYPCBWVADAGWHJ-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 212.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.45
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The IUPAC name of 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 143427399) is 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

What is the SMILES notation for 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The canonical SMILES for 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is CN(Cc1cnc(N2CCN(C(=O)C3=Cc4ccccc4-c4c(C5CCCCC5)c5ccc(C(=O)O)cc5n4C3)CC2)nc1)S(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCN(c2ncccn2)CC1)=Cc1ccccc1-3.

What is the InChIKey of 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

The InChIKey is AYPCBWVADAGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H70N12O7S/c1-74(41-44-39-71-68(72-40-44)78-33-29-76(30-34-78)65(83)52-36-48-18-9-11-20-54(48)62-60(46-15-6-3-7-16-46)56-24-22-50(66(84)85)38-58(56)80(62)43-52)88(86,87)73-63(81)49-21-23-55-57(37-49)79-42-51(64(82)75-27-31-77(32-28-75)67-69-25-12-26-70-67)35-47-17-8-10-19-53(47)61(79)59(55)45-13-4-2-5-14-45/h8-12,17-26,35-40,45-46H,2-7,13-16,27-34,41-43H2,1H3,(H,73,81)(H,84,85).

What are the key properties of 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?

13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 1199.45 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-cyclohexyl-6-[4-[5-[[[13-cyclohexyl-6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbonyl]sulfamoyl-methylamino]methyl]pyrimidin-2-yl]piperazine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 143427399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).