tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate

C21H28N6O3 — CID 163399931

IUPACtert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
SMILESC=C1CCN(c2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccn23)C(=O)N1
InChIInChI=1S/C21H28N6O3/c1-15-7-9-27(19(28)23-15)17-14-22-18-16(6-5-8-26(17)18)24-10-12-25(13-11-24)20(29)30-21(2,3)4/h5-6,8,14H,1,7,9-13H2,2-4H3,(H,23,28)
InChIKeyTXDGAYVKVMECJV-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (PubChem CID 163399931) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
PubChem CID163399931
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Nametert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
SMILESC=C1CCN(c2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccn23)C(=O)N1
InChIInChI=1S/C21H28N6O3/c1-15-7-9-27(19(28)23-15)17-14-22-18-16(6-5-8-26(17)18)24-10-12-25(13-11-24)20(29)30-21(2,3)4/h5-6,8,14H,1,7,9-13H2,2-4H3,(H,23,28)
InChIKeyTXDGAYVKVMECJV-UHFFFAOYSA-N
XLogP2.82
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 167106508
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-8-methylimidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
CID 163400327
tert-butyl 4-[1-(2-methoxyethyl)-2-oxo-3-pyridinyl]piperazine-1-carboxylate
CID 178099214
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(3-methylimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylate
CID 10313750
tert-butyl 4-quinazolin-8-ylpiperazine-1-carboxylate
CID 133059522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate (CID 163399931) is tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is C=C1CCN(c2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)cccn23)C(=O)N1.
What is the InChIKey of tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
The InChIKey is TXDGAYVKVMECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-15-7-9-27(19(28)23-15)17-14-22-18-16(6-5-8-26(17)18)24-10-12-25(13-11-24)20(29)30-21(2,3)4/h5-6,8,14H,1,7,9-13H2,2-4H3,(H,23,28).
What are the key properties of tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163399931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).