tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate

C22H28N4O4 — CID 155180133

IUPACtert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate
SMILESCOC(O)c1cnn(Cc2cn3cc(C4CC4)cc(CC(=O)OC(C)(C)C)c3n2)c1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-19(27)8-15-7-16(14-5-6-14)10-25-12-18(24-20(15)25)13-26-11-17(9-23-26)21(28)29-4/h7,9-12,14,21,28H,5-6,8,13H2,1-4H3
InChIKeyAWOIESIVORJMMC-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate

tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate (PubChem CID 155180133) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate
PubChem CID155180133
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate
SMILESCOC(O)c1cnn(Cc2cn3cc(C4CC4)cc(CC(=O)OC(C)(C)C)c3n2)c1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-19(27)8-15-7-16(14-5-6-14)10-25-12-18(24-20(15)25)13-26-11-17(9-23-26)21(28)29-4/h7,9-12,14,21,28H,5-6,8,13H2,1-4H3
InChIKeyAWOIESIVORJMMC-UHFFFAOYSA-N
XLogP2.98
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate?
The IUPAC name of tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate (CID 155180133) is tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate is COC(O)c1cnn(Cc2cn3cc(C4CC4)cc(CC(=O)OC(C)(C)C)c3n2)c1.
What is the InChIKey of tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate?
The InChIKey is AWOIESIVORJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-19(27)8-15-7-16(14-5-6-14)10-25-12-18(24-20(15)25)13-26-11-17(9-23-26)21(28)29-4/h7,9-12,14,21,28H,5-6,8,13H2,1-4H3.
What are the key properties of tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate?
tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate has a molecular weight of 412.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-cyclopropyl-2-[[4-[hydroxy(methoxy)methyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridin-8-yl]acetate is sourced from PubChem (CID 155180133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).