tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate

C18H26N6O2 — CID 46096757

IUPACtert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c3c(nc4ncnn24)CCCC3)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)15-13-6-4-5-7-14(13)21-16-19-12-20-24(15)16/h12H,4-11H2,1-3H3
InChIKeyHKMOCJIEXLOABM-UHFFFAOYSA-N
MW358.45 g/mol
LogP2.06
Rot. Bonds1

About tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate

tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate (PubChem CID 46096757) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
PubChem CID46096757
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c3c(nc4ncnn24)CCCC3)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)15-13-6-4-5-7-14(13)21-16-19-12-20-24(15)16/h12H,4-11H2,1-3H3
InChIKeyHKMOCJIEXLOABM-UHFFFAOYSA-N
XLogP2.06
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 43816924
N-(4-methylcyclohexyl)-1-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperidine-4-carboxamide
CID 24793485
9-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline
CID 46109348
tert-butyl 4-[4-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 165396855
1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
CID 67979315
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-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 86667170
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate (CID 46096757) is tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c3c(nc4ncnn24)CCCC3)CC1.
What is the InChIKey of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate?
The InChIKey is HKMOCJIEXLOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)23-10-8-22(9-11-23)15-13-6-4-5-7-14(13)21-16-19-12-20-24(15)16/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate?
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).