tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate

C19H29ClN6O3 — CID 155091851

IUPACtert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc(N3CC4CCCC3CO4)n2)CC1
InChIInChI=1S/C19H29ClN6O3/c1-19(2,3)29-18(27)25-9-7-24(8-10-25)16-21-15(20)22-17(23-16)26-11-14-6-4-5-13(26)12-28-14/h13-14H,4-12H2,1-3H3
InChIKeyBDSAOXSSMWPORG-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 155091851) has the molecular formula C19H29ClN6O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
PubChem CID155091851
Molecular FormulaC19H29ClN6O3
Molecular Weight424.93 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc(N3CC4CCCC3CO4)n2)CC1
InChIInChI=1S/C19H29ClN6O3/c1-19(2,3)29-18(27)25-9-7-24(8-10-25)16-21-15(20)22-17(23-16)26-11-14-6-4-5-13(26)12-28-14/h13-14H,4-12H2,1-3H3
InChIKeyBDSAOXSSMWPORG-UHFFFAOYSA-N
XLogP2.34
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[4-ethyl-6-(2-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 155439963
tritert-butyl 10-[4-azido-6-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]-1,3,5-triazin-2-yl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 53387529
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-chloropyrimidin-4-yl]piperazine-1-carboxylate
CID 177318011
tert-butyl 3-(4-chlorophenyl)-1-cyclobutyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carboxylate
CID 67269631
tert-butyl 9-oxa-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 58477127
tert-butyl 4-(5-tert-butyl-1H-1,2,4-triazol-3-yl)piperazine-1-carboxylate
CID 11992996
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[4-chloro-2-(4-chlorophenyl)-3-hydroxy-3H-pyridazin-5-yl]piperazine-1-carboxylate
CID 149377101
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 155091851) is tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc(N3CC4CCCC3CO4)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
The InChIKey is BDSAOXSSMWPORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN6O3/c1-19(2,3)29-18(27)25-9-7-24(8-10-25)16-21-15(20)22-17(23-16)26-11-14-6-4-5-13(26)12-28-14/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-6-(6-oxa-8-azabicyclo[3.2.2]nonan-8-yl)-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155091851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).