4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C90H90BBrN16O9 — CID 159430976

About 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 159430976) has the molecular formula C90H90BBrN16O9 and a molecular weight of 1630.53 g/mol. Its IUPAC name is 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 159430976
• Molecular Formula: C90H90BBrN16O9
• Molecular Weight: 1630.53 g/mol
• Exact Mass: 1628.64
• IUPAC Name: 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: Brc1cncc2ccccc12.CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.CN(C)C1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2cncc3ccccc23)c1.COC(=O)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C30H27N7O.C18H27N5O2.C18H12N2O2.C15H18BNO4.C9H6BrN/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25;1-18(2,3)25-17(24)23-12-19-14-6-7-15(20-16(14)23)22-10-8-13(9-11-22)21(4)5;1-22-18(21)12-6-7-13(9-19)16(8-12)17-11-20-10-14-4-2-3-5-15(14)17;1-14(2)15(3,4)21-16(20-14)12-8-10(13(18)19-5)6-7-11(12)9-17;10-9-6-11-5-7-3-1-2-4-8(7)9/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35);6-7,12-13H,8-11H2,1-5H3;2-8,10-11H,1H3;6-8H,1-5H3;1-6H
• InChIKey: LQZDFKPZWXTZGG-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 309.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.53
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 159430976) is 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is Brc1cncc2ccccc12.CN(C)C1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.CN(C)C1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2cncc3ccccc23)c1.COC(=O)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is LQZDFKPZWXTZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O.C18H27N5O2.C18H12N2O2.C15H18BNO4.C9H6BrN/c1-36(2)22-11-13-37(14-12-22)27-10-9-26-29(34-27)35-30(33-26)28(38)19-7-8-20(16-31)24(15-19)25-18-32-17-21-5-3-4-6-23(21)25;1-18(2,3)25-17(24)23-12-19-14-6-7-15(20-16(14)23)22-10-8-13(9-11-22)21(4)5;1-22-18(21)12-6-7-13(9-19)16(8-12)17-11-20-10-14-4-2-3-5-15(14)17;1-14(2)15(3,4)21-16(20-14)12-8-10(13(18)19-5)6-7-11(12)9-17;10-9-6-11-5-7-3-1-2-4-8(7)9/h3-10,15,17-18,22H,11-14H2,1-2H3,(H,33,34,35);6-7,12-13H,8-11H2,1-5H3;2-8,10-11H,1H3;6-8H,1-5H3;1-6H.

What are the key properties of 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1630.53 g/mol, XLogP of 15.75, 11 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoisoquinoline;tert-butyl 5-[4-(dimethylamino)piperidin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;4-[5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-isoquinolin-4-ylbenzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate;methyl 4-cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 159430976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).