tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C24H32BrN5O4 — CID 159373493

IUPACtert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(N)cnc2C1
InChIInChI=1S/C12H15BrN2O2.C12H17N3O2/c2*1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15/h4-5H,6-7H2,1-3H3;4-5H,6-7,13H2,1-3H3
InChIKeyLKAJYRRFDYFQJH-UHFFFAOYSA-N
MW534.46 g/mol
LogP5.01
Rot. Bonds

About tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 159373493) has the molecular formula C24H32BrN5O4 and a molecular weight of 534.46 g/mol. Its IUPAC name is tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID159373493
Molecular FormulaC24H32BrN5O4
Molecular Weight534.46 g/mol
Exact Mass533.16
IUPAC Nametert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(N)cnc2C1
InChIInChI=1S/C12H15BrN2O2.C12H17N3O2/c2*1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15/h4-5H,6-7H2,1-3H3;4-5H,6-7,13H2,1-3H3
InChIKeyLKAJYRRFDYFQJH-UHFFFAOYSA-N
XLogP5.01
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[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

Related Compounds

6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 3-nitro-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 25260226
tert-butyl 3-bromo-5,5,7,7-tetradeuterio-8H-1,6-naphthyridine-6-carboxylate
CID 176584788
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 6-bromo-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 121207730
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 66820256
tert-butyl 3-(2,6-dioxopiperidin-3-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 146573386
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 159373493) is tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Br)cnc2C1.CC(C)(C)OC(=O)N1Cc2cc(N)cnc2C1.
What is the InChIKey of tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is LKAJYRRFDYFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2.C12H17N3O2/c2*1-12(2,3)17-11(16)15-6-8-4-9(13)5-14-10(8)7-15/h4-5H,6-7H2,1-3H3;4-5H,6-7,13H2,1-3H3.
What are the key properties of tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 534.46 g/mol, XLogP of 5.01, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 3-bromo-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 159373493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).