tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H30N6O2 — CID 86659801

About tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86659801) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 86659801
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(/N=C\c5ccccc5)c4c3)cn2)CC1
• InChI: InChI=1S/C27H30N6O2/c1-27(2,3)35-26(34)31-12-9-23(10-13-31)33-19-22(18-30-33)21-15-25-24(28-17-21)11-14-32(25)29-16-20-7-5-4-6-8-20/h4-8,11,14-19,23H,9-10,12-13H2,1-3H3/b29-16-
• InChIKey: NIVUQGXAYPQIJZ-MWLSYYOVSA-N
• XLogP: 5.35
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 86659801) is tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(/N=C\c5ccccc5)c4c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NIVUQGXAYPQIJZ-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-27(2,3)35-26(34)31-12-9-23(10-13-31)33-19-22(18-30-33)21-15-25-24(28-17-21)11-14-32(25)29-16-20-7-5-4-6-8-20/h4-8,11,14-19,23H,9-10,12-13H2,1-3H3/b29-16-.

What are the key properties of tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 470.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[(Z)-benzylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86659801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).