6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

C63H85N13O8 — CID 155247717

About 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 155247717) has the molecular formula C63H85N13O8 and a molecular weight of 1152.46 g/mol. Its IUPAC name is 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
• PubChem CID: 155247717
• Molecular Formula: C63H85N13O8
• Molecular Weight: 1152.46 g/mol
• Exact Mass: 1151.66
• IUPAC Name: 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide
• SMILES: CCCOc1cc(OCCCCN(C)CC(=O)NCCCCCCCC(=O)NCCN2CCN(c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c5cnn(C(C)C)c5c4)cn3)CC2)cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C63H85N13O8/c1-9-28-82-47-33-48(35-49(34-47)84-57-37-56-55(36-53(57)64)72(7)63(81)73(56)8)83-29-16-15-22-71(6)41-60(78)65-20-14-12-10-11-13-17-59(77)66-21-23-74-24-26-75(27-25-74)58-19-18-45(38-67-58)46-31-50(52-40-69-76(42(2)3)54(52)32-46)61(79)68-39-51-43(4)30-44(5)70-62(51)80/h18-19,30-38,40,42H,9-17,20-29,39,41,64H2,1-8H3,(H,65,78)(H,66,77)(H,68,79)(H,70,80)
• InChIKey: MUMSXNBZXZKZHL-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 241.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.46
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The IUPAC name of 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide (CID 155247717) is 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide.

What is the SMILES notation for 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The canonical SMILES for 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is CCCOc1cc(OCCCCN(C)CC(=O)NCCCCCCCC(=O)NCCN2CCN(c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c5cnn(C(C)C)c5c4)cn3)CC2)cc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1.

What is the InChIKey of 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

The InChIKey is MUMSXNBZXZKZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H85N13O8/c1-9-28-82-47-33-48(35-49(34-47)84-57-37-56-55(36-53(57)64)72(7)63(81)73(56)8)83-29-16-15-22-71(6)41-60(78)65-20-14-12-10-11-13-17-59(77)66-21-23-74-24-26-75(27-25-74)58-19-18-45(38-67-58)46-31-50(52-40-69-76(42(2)3)54(52)32-46)61(79)68-39-51-43(4)30-44(5)70-62(51)80/h18-19,30-38,40,42H,9-17,20-29,39,41,64H2,1-8H3,(H,65,78)(H,66,77)(H,68,79)(H,70,80).

What are the key properties of 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide?

6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 1152.46 g/mol, XLogP of 7.75, 30 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[4-[2-[8-[[2-[4-[3-(6-amino-1,3-dimethyl-2-oxobenzimidazol-5-yl)oxy-5-propoxyphenoxy]butyl-methylamino]acetyl]amino]octanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 155247717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).