tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate

C20H22Cl2N4O3 — CID 136962864

IUPACtert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4cc(Cl)cc(Cl)c4nn23)CC1
InChIInChI=1S/C20H22Cl2N4O3/c1-20(2,3)29-19(28)25-6-4-11(5-7-25)15-10-16(27)23-18-13-8-12(21)9-14(22)17(13)24-26(15)18/h8-11H,4-7H2,1-3H3,(H,23,27)
InChIKeyXCPWSCVCLQFHDZ-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate

tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate (PubChem CID 136962864) has the molecular formula C20H22Cl2N4O3 and a molecular weight of 437.33 g/mol. Its IUPAC name is tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
PubChem CID136962864
Molecular FormulaC20H22Cl2N4O3
Molecular Weight437.33 g/mol
Exact Mass436.11
IUPAC Nametert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4cc(Cl)cc(Cl)c4nn23)CC1
InChIInChI=1S/C20H22Cl2N4O3/c1-20(2,3)29-19(28)25-6-4-11(5-7-25)15-10-16(27)23-18-13-8-12(21)9-14(22)17(13)24-26(15)18/h8-11H,4-7H2,1-3H3,(H,23,27)
InChIKeyXCPWSCVCLQFHDZ-UHFFFAOYSA-N
XLogP4.60
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate
CID 136962861
7,9-dichloro-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-2-one
CID 136962762
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
tert-butyl 4-[10-(dihydroxyamino)-2-oxo-8-(trifluoromethyl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 147256542
tert-butyl 4-[3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025923
tert-butyl 4-[3-(methylidenecarbamoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018335
tert-butyl 4-[10-(dimethylcarbamoyl)-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137066334
tert-butyl 4-[3-(2-bromopropanoyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251669
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-10-(pyridine-2-carbonylamino)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053819
tert-butyl 4-[2-oxo-10-(triazol-1-yl)-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 136962702
tert-butyl 4-[10-[(3-fluorobenzoyl)amino]-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl]piperidine-1-carboxylate
CID 137053894

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate (CID 136962864) is tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c4cc(Cl)cc(Cl)c4nn23)CC1.
What is the InChIKey of tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
The InChIKey is XCPWSCVCLQFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3/c1-20(2,3)29-19(28)25-6-4-11(5-7-25)15-10-16(27)23-18-13-8-12(21)9-14(22)17(13)24-26(15)18/h8-11H,4-7H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate has a molecular weight of 437.33 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7,9-dichloro-2-oxo-1H-pyrimido[1,2-b]indazol-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136962864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).