tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate

C97H91N21O10 — CID 158143130

About tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate

tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate (PubChem CID 158143130) has the molecular formula C97H91N21O10 and a molecular weight of 1710.93 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate
• PubChem CID: 158143130
• Molecular Formula: C97H91N21O10
• Molecular Weight: 1710.93 g/mol
• Exact Mass: 1709.73
• IUPAC Name: tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2cncc3ccccc23)c1.N#Cc1ccc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1-c1cncc2ccccc12
• InChI: InChI=1S/C32H29N7O3.C27H21N7O.C20H29N5O4.C18H12N2O2/c1-32(2,3)42-31(41)39-14-12-38(13-15-39)27-11-10-26-29(36-27)37-30(35-26)28(40)20-8-9-21(17-33)24(16-20)25-19-34-18-22-6-4-5-7-23(22)25;28-14-18-6-5-17(13-21(18)22-16-30-15-19-3-1-2-4-20(19)22)25(35)27-31-23-7-8-24(32-26(23)33-27)34-11-9-29-10-12-34;1-19(2,3)28-17(26)24-11-9-23(10-12-24)15-8-7-14-16(22-15)25(13-21-14)18(27)29-20(4,5)6;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/h4-11,16,18-19H,12-15H2,1-3H3,(H,35,36,37);1-8,13,15-16,29H,9-12H2,(H,31,32,33);7-8,13H,9-12H2,1-6H3;2-8,10-11H,1H3
• InChIKey: FUENLFMVFUSRKG-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 391.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.93
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate?

The IUPAC name of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate (CID 158143130) is tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate.

What is the SMILES notation for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate?

The canonical SMILES for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate is CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]c(C(=O)c4ccc(C#N)c(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc3ncn(C(=O)OC(C)(C)C)c3n2)CC1.COC(=O)c1ccc(C#N)c(-c2cncc3ccccc23)c1.N#Cc1ccc(C(=O)c2nc3nc(N4CCNCC4)ccc3[nH]2)cc1-c1cncc2ccccc12.

What is the InChIKey of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate?

The InChIKey is FUENLFMVFUSRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O3.C27H21N7O.C20H29N5O4.C18H12N2O2/c1-32(2,3)42-31(41)39-14-12-38(13-15-39)27-11-10-26-29(36-27)37-30(35-26)28(40)20-8-9-21(17-33)24(16-20)25-19-34-18-22-6-4-5-7-23(22)25;28-14-18-6-5-17(13-21(18)22-16-30-15-19-3-1-2-4-20(19)22)25(35)27-31-23-7-8-24(32-26(23)33-27)34-11-9-29-10-12-34;1-19(2,3)28-17(26)24-11-9-23(10-12-24)15-8-7-14-16(22-15)25(13-21-14)18(27)29-20(4,5)6;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/h4-11,16,18-19H,12-15H2,1-3H3,(H,35,36,37);1-8,13,15-16,29H,9-12H2,(H,31,32,33);7-8,13H,9-12H2,1-6H3;2-8,10-11H,1H3.

What are the key properties of tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate?

tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate has a molecular weight of 1710.93 g/mol, XLogP of 15.85, 11 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(4-cyano-3-isoquinolin-4-ylbenzoyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperazine-1-carboxylate;tert-butyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]imidazo[4,5-b]pyridine-3-carboxylate;2-isoquinolin-4-yl-4-(5-piperazin-1-yl-1H-imidazo[4,5-b]pyridine-2-carbonyl)benzonitrile;methyl 4-cyano-3-isoquinolin-4-ylbenzoate is sourced from PubChem (CID 158143130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).