tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate

C20H23BrN4O3 — CID 172693964

IUPACtert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4c(Br)cccc4c23)CC1
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)25-16(26)9-12-24-18(25)14-5-4-6-15(21)17(14)22-24/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyCBKAHDQHDDIRJQ-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate (PubChem CID 172693964) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate
PubChem CID172693964
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC Nametert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4c(Br)cccc4c23)CC1
InChIInChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)25-16(26)9-12-24-18(25)14-5-4-6-15(21)17(14)22-24/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyCBKAHDQHDDIRJQ-UHFFFAOYSA-N
XLogP3.98
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate (CID 172693964) is tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(=O)ccn3nc4c(Br)cccc4c23)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate?
The InChIKey is CBKAHDQHDDIRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-20(2,3)28-19(27)23-10-7-13(8-11-23)25-16(26)9-12-24-18(25)14-5-4-6-15(21)17(14)22-24/h4-6,9,12-13H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate has a molecular weight of 447.33 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-2-oxopyrimido[1,2-b]indazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 172693964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).