tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride

C88H88BBrClN21O9 — CID 159106941

About tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride (PubChem CID 159106941) has the molecular formula C88H88BBrClN21O9 and a molecular weight of 1709.98 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride
• PubChem CID: 159106941
• Molecular Formula: C88H88BBrClN21O9
• Molecular Weight: 1709.98 g/mol
• Exact Mass: 1707.60
• IUPAC Name: tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cl.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1.OB(O)c1cncc2ccccc12
• InChI: InChI=1S/C31H31N7O3.C26H23N7O.C22H25BrN6O3.C9H8BNO2.ClH/c1-31(2,3)41-30(40)38-14-6-13-37(15-16-38)26-10-9-24-28(35-26)36-29(34-24)27(39)20-11-12-33-25(17-20)23-19-32-18-21-7-4-5-8-22(21)23;34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33;1-22(2,3)32-21(31)29-10-4-9-28(11-12-29)17-6-5-15-19(26-17)27-20(25-15)18(30)14-7-8-24-16(23)13-14;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h4-5,7-12,17-19H,6,13-16H2,1-3H3,(H,34,35,36);1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32);5-8,13H,4,9-12H2,1-3H3,(H,25,26,27);1-6,12-13H;1H
• InChIKey: GUGGTOXWEJFZEE-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 374.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1709.98
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride?

The IUPAC name of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride (CID 159106941) is tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride is CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(Br)c4)nc3n2)CC1.Cl.O=C(c1ccnc(-c2cncc3ccccc23)c1)c1nc2nc(N3CCCNCC3)ccc2[nH]1.OB(O)c1cncc2ccccc12.

What is the InChIKey of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride?

The InChIKey is GUGGTOXWEJFZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3.C26H23N7O.C22H25BrN6O3.C9H8BNO2.ClH/c1-31(2,3)41-30(40)38-14-6-13-37(15-16-38)26-10-9-24-28(35-26)36-29(34-24)27(39)20-11-12-33-25(17-20)23-19-32-18-21-7-4-5-8-22(21)23;34-24(17-8-10-29-22(14-17)20-16-28-15-18-4-1-2-5-19(18)20)26-30-21-6-7-23(31-25(21)32-26)33-12-3-9-27-11-13-33;1-22(2,3)32-21(31)29-10-4-9-28(11-12-29)17-6-5-15-19(26-17)27-20(25-15)18(30)14-7-8-24-16(23)13-14;12-10(13)9-6-11-5-7-3-1-2-4-8(7)9;/h4-5,7-12,17-19H,6,13-16H2,1-3H3,(H,34,35,36);1-2,4-8,10,14-16,27H,3,9,11-13H2,(H,30,31,32);5-8,13H,4,9-12H2,1-3H3,(H,25,26,27);1-6,12-13H;1H.

What are the key properties of tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride?

tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride has a molecular weight of 1709.98 g/mol, XLogP of 12.98, 12 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-bromopyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone;isoquinolin-4-ylboronic acid;hydrochloride is sourced from PubChem (CID 159106941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).