1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate

C22H32N4O6 — CID 161167614

IUPAC1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate
SMILESCOC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1.COC(=O)NC(=Cn1ccnc1)C(C)C
InChIInChI=1S/C12H17NO4.C10H15N3O2/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-8(2)9(12-10(14)15-3)6-13-5-4-11-7-13/h5-7H,8H2,1-4H3;4-8H,1-3H3,(H,12,14)
InChIKeyUQTIMGDMFMJZIC-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.54
Rot. Bonds4

About 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate

1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate (PubChem CID 161167614) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate
PubChem CID161167614
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate
SMILESCOC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1.COC(=O)NC(=Cn1ccnc1)C(C)C
InChIInChI=1S/C12H17NO4.C10H15N3O2/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-8(2)9(12-10(14)15-3)6-13-5-4-11-7-13/h5-7H,8H2,1-4H3;4-8H,1-3H3,(H,12,14)
InChIKeyUQTIMGDMFMJZIC-UHFFFAOYSA-N
XLogP3.54
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate (CID 161167614) is 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate is COC(=O)C1=CCN(C(=O)OC(C)(C)C)C=C1.COC(=O)NC(=Cn1ccnc1)C(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate?
The InChIKey is UQTIMGDMFMJZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C10H15N3O2/c1-12(2,3)17-11(15)13-7-5-9(6-8-13)10(14)16-4;1-8(2)9(12-10(14)15-3)6-13-5-4-11-7-13/h5-7H,8H2,1-4H3;4-8H,1-3H3,(H,12,14).
What are the key properties of 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate?
1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate has a molecular weight of 448.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 2H-pyridine-1,4-dicarboxylate;methyl N-(1-imidazol-1-yl-3-methylbut-1-en-2-yl)carbamate is sourced from PubChem (CID 161167614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).