tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

C22H25N7O3 — CID 136962702

IUPACtert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5ccnn5)cccc4nn23)CC1
InChIInChI=1S/C22H25N7O3/c1-22(2,3)32-21(31)27-10-7-14(8-11-27)17-13-18(30)24-20-19-15(25-29(17)20)5-4-6-16(19)28-12-9-23-26-28/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H,24,30)
InChIKeyGTKQWIPLGOMICI-UHFFFAOYSA-N
MW435.49 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate

tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (PubChem CID 136962702) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
PubChem CID136962702
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5ccnn5)cccc4nn23)CC1
InChIInChI=1S/C22H25N7O3/c1-22(2,3)32-21(31)27-10-7-14(8-11-27)17-13-18(30)24-20-19-15(25-29(17)20)5-4-6-16(19)28-12-9-23-26-28/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H,24,30)
InChIKeyGTKQWIPLGOMICI-UHFFFAOYSA-N
XLogP2.87
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-piperidin-4-yl-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-2-one
CID 136962724
4-piperidin-4-yl-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-2-one;hydrochloride
CID 136962723
tert-butyl 4-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
tert-butyl 4-[10-(tert-butylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137054009
tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
tert-butyl 4-[2-oxo-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
tert-butyl 4-(4-oxo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-6-yl)piperidine-1-carboxylate
CID 136962650
4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxo-1H-pyrimido[1,2-b]indazol-10-yl]carbamoyl]piperazine-1-carboxylic acid
CID 137054001
tert-butyl 4-[10-(cyclohexylcarbamoylamino)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066394
tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053894
tert-butyl 4-[10-[(4-fluorophenyl)methylcarbamoyl]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053888
tert-butyl 4-[10-[(6-methoxypyridine-3-carbonyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate (CID 136962702) is tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4c(-n5ccnn5)cccc4nn23)CC1.
What is the InChIKey of tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
The InChIKey is GTKQWIPLGOMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-22(2,3)32-21(31)27-10-7-14(8-11-27)17-13-18(30)24-20-19-15(25-29(17)20)5-4-6-16(19)28-12-9-23-26-28/h4-6,9,12-14H,7-8,10-11H2,1-3H3,(H,24,30).
What are the key properties of tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).