5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate

C15H23N3O4 — CID 91800314

IUPAC5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate
SMILESCCOC(=O)C1c2c(ncn2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-11-10(16-9-17(11)5)7-8-18(12)14(20)22-15(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyPUFOAZLZNZRRPN-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.82
Rot. Bonds2

About 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate

5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate (PubChem CID 91800314) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate
PubChem CID91800314
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate
SMILESCCOC(=O)C1c2c(ncn2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-11-10(16-9-17(11)5)7-8-18(12)14(20)22-15(2,3)4/h9,12H,6-8H2,1-5H3
InChIKeyPUFOAZLZNZRRPN-UHFFFAOYSA-N
XLogP1.82
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate (CID 91800314) is 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate is CCOC(=O)C1c2c(ncn2C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate?
The InChIKey is PUFOAZLZNZRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-6-21-13(19)12-11-10(16-9-17(11)5)7-8-18(12)14(20)22-15(2,3)4/h9,12H,6-8H2,1-5H3.
What are the key properties of 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate?
5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-ethyl 3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4,5-dicarboxylate is sourced from PubChem (CID 91800314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).