tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate

C24H28BrN5O3 — CID 175953436

About tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate (PubChem CID 175953436) has the molecular formula C24H28BrN5O3 and a molecular weight of 514.42 g/mol. Its IUPAC name is tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate
• PubChem CID: 175953436
• Molecular Formula: C24H28BrN5O3
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.14
• IUPAC Name: tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate
• SMILES: CC(Br)c1cc(C#N)cc2c(=O)n(C)c3c(cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c12
• InChI: InChI=1S/C24H28BrN5O3/c1-14(25)17-10-15(12-26)11-18-20(17)19-13-27-30(21(19)28(5)22(18)31)16-6-8-29(9-7-16)23(32)33-24(2,3)4/h10-11,13-14,16H,6-9H2,1-5H3
• InChIKey: QHXLGKHZEDHVPS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 93.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate (CID 175953436) is tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate is CC(Br)c1cc(C#N)cc2c(=O)n(C)c3c(cnn3C3CCN(C(=O)OC(C)(C)C)CC3)c12.

What is the InChIKey of tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

The InChIKey is QHXLGKHZEDHVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN5O3/c1-14(25)17-10-15(12-26)11-18-20(17)19-13-27-30(21(19)28(5)22(18)31)16-6-8-29(9-7-16)23(32)33-24(2,3)4/h10-11,13-14,16H,6-9H2,1-5H3.

What are the key properties of tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate has a molecular weight of 514.42 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-(1-bromoethyl)-7-cyano-4-methyl-5-oxopyrazolo[5,4-c]isoquinolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175953436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).