tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C16H20N4O2 — CID 178142089

IUPACtert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1ccnc1-c1ccc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)20-9-11-5-6-12(18-13(11)10-20)14-17-7-8-19(14)4/h5-8H,9-10H2,1-4H3
InChIKeyXVLKUJBMQYKSMO-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 178142089) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID178142089
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Nametert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCn1ccnc1-c1ccc2c(n1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)20-9-11-5-6-12(18-13(11)10-20)14-17-7-8-19(14)4/h5-8H,9-10H2,1-4H3
InChIKeyXVLKUJBMQYKSMO-UHFFFAOYSA-N
XLogP2.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(1-methylimidazol-2-yl)-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

tert-butyl 2-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 137495556
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-carbamoyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 67065842
tert-butyl 2-[(R)-methylsulfinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 97103129
tert-butyl 2-(benzylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162717435
tert-butyl 11-methyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-5-carboxylate
CID 68659021
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
tert-butyl 2-[4-(1-methylimidazol-2-yl)phenyl]morpholine-4-carboxylate
CID 58097888
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]methanesulfinate
CID 174481911
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 178142089) is tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is Cn1ccnc1-c1ccc2c(n1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is XVLKUJBMQYKSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-16(2,3)22-15(21)20-9-11-5-6-12(18-13(11)10-20)14-17-7-8-19(14)4/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-methylimidazol-2-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 178142089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).