tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C21H25IN6O2 — CID 54478976

IUPACtert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(I)nn3)CC2)c2cccnc21
InChIInChI=1S/C21H25IN6O2/c1-21(2,3)30-20(29)28-14-15(16-5-4-8-23-19(16)28)13-26-9-11-27(12-10-26)18-7-6-17(22)24-25-18/h4-8,14H,9-13H2,1-3H3
InChIKeyXNQLSLWETVWJQL-UHFFFAOYSA-N
MW520.38 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 54478976) has the molecular formula C21H25IN6O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID54478976
Molecular FormulaC21H25IN6O2
Molecular Weight520.38 g/mol
Exact Mass520.11
IUPAC Nametert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(I)nn3)CC2)c2cccnc21
InChIInChI=1S/C21H25IN6O2/c1-21(2,3)30-20(29)28-14-15(16-5-4-8-23-19(16)28)13-26-9-11-27(12-10-26)18-7-6-17(22)24-25-18/h4-8,14H,9-13H2,1-3H3
InChIKeyXNQLSLWETVWJQL-UHFFFAOYSA-N
XLogP3.54
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 54478976) is tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1cc(CN2CCN(c3ccc(I)nn3)CC2)c2cccnc21.
What is the InChIKey of tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is XNQLSLWETVWJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O2/c1-21(2,3)30-20(29)28-14-15(16-5-4-8-23-19(16)28)13-26-9-11-27(12-10-26)18-7-6-17(22)24-25-18/h4-8,14H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 520.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 54478976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).