tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate

C31H31N7O3 — CID 66599527

About tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-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 (PubChem CID 66599527) has the molecular formula C31H31N7O3 and a molecular weight of 549.64 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate
• PubChem CID: 66599527
• Molecular Formula: C31H31N7O3
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.25
• IUPAC Name: tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1
• InChI: InChI=1S/C31H31N7O3/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/h4-5,7-12,17-19H,6,13-16H2,1-3H3,(H,34,35,36)
• InChIKey: GYZXPGQCWCBZBB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate (CID 66599527) is tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cncc6ccccc56)c4)nc3n2)CC1.

What is the InChIKey of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate?

The InChIKey is GYZXPGQCWCBZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3/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/h4-5,7-12,17-19H,6,13-16H2,1-3H3,(H,34,35,36).

What are the key properties of tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-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 has a molecular weight of 549.64 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 66599527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).