tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate

C16H21BrClN5O4 — CID 155206169

IUPACtert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnn3c(Br)c(Cl)nc3c2=O)CC1
InChIInChI=1S/C16H21BrClN5O4/c1-15(2,3)27-14(25)21-6-4-16(26,5-7-21)8-22-9-19-23-10(17)11(18)20-12(23)13(22)24/h9,26H,4-8H2,1-3H3
InChIKeyKSFSMIOPVBNWMG-UHFFFAOYSA-N
MW462.73 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 155206169) has the molecular formula C16H21BrClN5O4 and a molecular weight of 462.73 g/mol. Its IUPAC name is tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID155206169
Molecular FormulaC16H21BrClN5O4
Molecular Weight462.73 g/mol
Exact Mass461.05
IUPAC Nametert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnn3c(Br)c(Cl)nc3c2=O)CC1
InChIInChI=1S/C16H21BrClN5O4/c1-15(2,3)27-14(25)21-6-4-16(26,5-7-21)8-22-9-19-23-10(17)11(18)20-12(23)13(22)24/h9,26H,4-8H2,1-3H3
InChIKeyKSFSMIOPVBNWMG-UHFFFAOYSA-N
XLogP2.07
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
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tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 155987130
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CID 145134252
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tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
tert-butyl 4-hydroxy-4-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxylate
CID 168701776
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate (CID 155206169) is tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnn3c(Br)c(Cl)nc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is KSFSMIOPVBNWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN5O4/c1-15(2,3)27-14(25)21-6-4-16(26,5-7-21)8-22-9-19-23-10(17)11(18)20-12(23)13(22)24/h9,26H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 462.73 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-bromo-6-chloro-4-oxoimidazo[2,1-f][1,2,4]triazin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 155206169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).