4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide

C61H72N12O6 — CID 167018746

About 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide

4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide (PubChem CID 167018746) has the molecular formula C61H72N12O6 and a molecular weight of 1069.32 g/mol. Its IUPAC name is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide.

Molecular Properties

• Compound Name: 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide
• PubChem CID: 167018746
• Molecular Formula: C61H72N12O6
• Molecular Weight: 1069.32 g/mol
• Exact Mass: 1068.57
• IUPAC Name: 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide
• SMILES: CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCC(COc5ccc(Nc6cc(-n7ncc8c7CC(C)(C)CC8=O)ccc6C(N)=O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
• InChI: InChI=1S/C61H72N12O6/c1-6-78-55-32-43(14-18-49(55)66-60-63-36-53-57(67-60)68(4)51-10-8-7-9-47(51)59(77)69(53)5)71-29-23-41(24-30-71)58(76)72-27-21-39(22-28-72)37-70-25-19-40(20-26-70)38-79-45-15-11-42(12-16-45)65-50-31-44(13-17-46(50)56(62)75)73-52-33-61(2,3)34-54(74)48(52)35-64-73/h7-18,31-32,35-36,39-41,65H,6,19-30,33-34,37-38H2,1-5H3,(H2,62,75)(H,63,66,67)
• InChIKey: XZNHONHANCYXJS-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 196.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.32
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide?

The IUPAC name of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide (CID 167018746) is 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide.

What is the SMILES notation for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide?

The canonical SMILES for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide is CCOc1cc(N2CCC(C(=O)N3CCC(CN4CCC(COc5ccc(Nc6cc(-n7ncc8c7CC(C)(C)CC8=O)ccc6C(N)=O)cc5)CC4)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.

What is the InChIKey of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide?

The InChIKey is XZNHONHANCYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72N12O6/c1-6-78-55-32-43(14-18-49(55)66-60-63-36-53-57(67-60)68(4)51-10-8-7-9-47(51)59(77)69(53)5)71-29-23-41(24-30-71)58(76)72-27-21-39(22-28-72)37-70-25-19-40(20-26-70)38-79-45-15-11-42(12-16-45)65-50-31-44(13-17-46(50)56(62)75)73-52-33-61(2,3)34-54(74)48(52)35-64-73/h7-18,31-32,35-36,39-41,65H,6,19-30,33-34,37-38H2,1-5H3,(H2,62,75)(H,63,66,67).

What are the key properties of 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide?

4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide has a molecular weight of 1069.32 g/mol, XLogP of 9.41, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-2-[4-[[1-[[1-[1-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-ethoxyphenyl]piperidine-4-carbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methoxy]anilino]benzamide is sourced from PubChem (CID 167018746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).