tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

C25H33N5O5 — CID 139487331

IUPACtert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12
InChIInChI=1S/C25H33N5O5/c1-7-34-23(33)25(5,6)20(31)18-10-16(15-8-9-15)11-29-12-17(26-21(18)29)13-30-14-19(27-28-30)22(32)35-24(2,3)4/h10-12,14-15,20,31H,7-9,13H2,1-6H3
InChIKeyNUNQRYAMDMFCLB-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate

tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 139487331) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
PubChem CID139487331
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nametert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12
InChIInChI=1S/C25H33N5O5/c1-7-34-23(33)25(5,6)20(31)18-10-16(15-8-9-15)11-29-12-17(26-21(18)29)13-30-14-19(27-28-30)22(32)35-24(2,3)4/h10-12,14-15,20,31H,7-9,13H2,1-6H3
InChIKeyNUNQRYAMDMFCLB-UHFFFAOYSA-N
XLogP3.43
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate (CID 139487331) is tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)C(C)(C)C(O)c1cc(C2CC2)cn2cc(Cn3cc(C(=O)OC(C)(C)C)nn3)nc12.
What is the InChIKey of tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is NUNQRYAMDMFCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-7-34-23(33)25(5,6)20(31)18-10-16(15-8-9-15)11-29-12-17(26-21(18)29)13-30-14-19(27-28-30)22(32)35-24(2,3)4/h10-12,14-15,20,31H,7-9,13H2,1-6H3.
What are the key properties of tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate?
tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-cyclopropyl-8-(3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl)imidazo[1,2-a]pyridin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).