tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C30H31N7O4 — CID 89013023

About tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 89013023) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 89013023
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3N)cncc21
• InChI: InChI=1S/C30H31N7O4/c1-30(2,3)41-29(40)37-13-10-19-21(15-32-16-24(19)37)20-14-17(4-5-22(20)31)26(39)28-33-23-6-7-25(34-27(23)35-28)36-11-8-18(38)9-12-36/h4-7,10,13-16,18,38H,8-9,11-12,31H2,1-3H3,(H,33,34,35)
• InChIKey: TYQOUSBXVDIHFC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 152.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 89013023) is tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O)CC6)ccc5[nH]4)ccc3N)cncc21.

What is the InChIKey of tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is TYQOUSBXVDIHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-30(2,3)41-29(40)37-13-10-19-21(15-32-16-24(19)37)20-14-17(4-5-22(20)31)26(39)28-33-23-6-7-25(34-27(23)35-28)36-11-8-18(38)9-12-36/h4-7,10,13-16,18,38H,8-9,11-12,31H2,1-3H3,(H,33,34,35).

What are the key properties of tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-amino-5-[5-(4-hydroxypiperidin-1-yl)-1H-imidazo[4,5-b]pyridine-2-carbonyl]phenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 89013023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).