tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

C16H26N2O3 — CID 171808263

IUPACtert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC1C=C(C)C2=C(C(C)N(C(=O)OC(C)(C)C)C2)N1C
InChIInChI=1S/C16H26N2O3/c1-10-8-13(20-7)17(6)14-11(2)18(9-12(10)14)15(19)21-16(3,4)5/h8,11,13H,9H2,1-7H3
InChIKeyVXHQIZRQSDJDKD-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.74
Rot. Bonds1

About tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 171808263) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID171808263
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nametert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCOC1C=C(C)C2=C(C(C)N(C(=O)OC(C)(C)C)C2)N1C
InChIInChI=1S/C16H26N2O3/c1-10-8-13(20-7)17(6)14-11(2)18(9-12(10)14)15(19)21-16(3,4)5/h8,11,13H,9H2,1-7H3
InChIKeyVXHQIZRQSDJDKD-UHFFFAOYSA-N
XLogP2.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate 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 tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 171808263) is tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is COC1C=C(C)C2=C(C(C)N(C(=O)OC(C)(C)C)C2)N1C.
What is the InChIKey of tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is VXHQIZRQSDJDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-10-8-13(20-7)17(6)14-11(2)18(9-12(10)14)15(19)21-16(3,4)5/h8,11,13H,9H2,1-7H3.
What are the key properties of tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methoxy-1,4,7-trimethyl-5,7-dihydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 171808263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).