6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine

C86H77IN20O2 — CID 126560869

About 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine

6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine (PubChem CID 126560869) has the molecular formula C86H77IN20O2 and a molecular weight of 1549.60 g/mol. Its IUPAC name is 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine.

Molecular Properties

• Compound Name: 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine
• PubChem CID: 126560869
• Molecular Formula: C86H77IN20O2
• Molecular Weight: 1549.60 g/mol
• Exact Mass: 1548.56
• IUPAC Name: 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine
• SMILES: Cc1cn(-c2cncc3[nH]c(C4=NCCCc5c(Cc6cn(-c7cncc8[nH]c(-c9n[nH]c%10c(Cc%11cn(-c%12cncc%13[nH]c(C%14=NCCc%15ccc(-c%16cc(I)cc(OCCN%17CCCC%17)c%16)cc%15%14)cc%12%13)cn%11)cc(-c%11cncc(OC%12CCCCC%12)c%11)cc9%10)cc78)cn6)cc(-c6cnn(C)c6)cc54)cc23)cn1
• InChI: InChI=1S/C86H77IN20O2/c1-51-44-105(48-94-51)80-41-89-38-77-70(80)33-75(99-77)85-69-29-55(60-36-97-103(2)45-60)21-57(67(69)11-8-15-92-85)24-62-46-106(49-95-62)82-43-91-40-79-72(82)34-76(100-79)86-73-30-54(59-27-66(37-88-35-59)109-64-9-4-3-5-10-64)22-58(83(73)101-102-86)25-63-47-107(50-96-63)81-42-90-39-78-71(81)32-74(98-78)84-68-28-53(13-12-52(68)14-16-93-84)56-23-61(87)31-65(26-56)108-20-19-104-17-6-7-18-104/h12-13,21-23,26-50,64,98-100H,3-11,14-20,24-25H2,1-2H3,(H,101,102)
• InChIKey: IPASPYVSZLNTDG-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 245.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.60
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine?

The IUPAC name of 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine (CID 126560869) is 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine.

What is the SMILES notation for 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine?

The canonical SMILES for 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine is Cc1cn(-c2cncc3[nH]c(C4=NCCCc5c(Cc6cn(-c7cncc8[nH]c(-c9n[nH]c%10c(Cc%11cn(-c%12cncc%13[nH]c(C%14=NCCc%15ccc(-c%16cc(I)cc(OCCN%17CCCC%17)c%16)cc%15%14)cc%12%13)cn%11)cc(-c%11cncc(OC%12CCCCC%12)c%11)cc9%10)cc78)cn6)cc(-c6cnn(C)c6)cc54)cc23)cn1.

What is the InChIKey of 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine?

The InChIKey is IPASPYVSZLNTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H77IN20O2/c1-51-44-105(48-94-51)80-41-89-38-77-70(80)33-75(99-77)85-69-29-55(60-36-97-103(2)45-60)21-57(67(69)11-8-15-92-85)24-62-46-106(49-95-62)82-43-91-40-79-72(82)34-76(100-79)86-73-30-54(59-27-66(37-88-35-59)109-64-9-4-3-5-10-64)22-58(83(73)101-102-86)25-63-47-107(50-96-63)81-42-90-39-78-71(81)32-74(98-78)84-68-28-53(13-12-52(68)14-16-93-84)56-23-61(87)31-65(26-56)108-20-19-104-17-6-7-18-104/h12-13,21-23,26-50,64,98-100H,3-11,14-20,24-25H2,1-2H3,(H,101,102).

What are the key properties of 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine?

6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine has a molecular weight of 1549.60 g/mol, XLogP of 16.00, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-7-[[1-[2-[7-[3-iodo-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-1-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]imidazol-4-yl]methyl]-1-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-8-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepine is sourced from PubChem (CID 126560869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).