6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C12H19ClN4 — CID 102682610

IUPAC6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1c(Cl)cnc1CN1CC2CCCNC2C1
InChIInChI=1S/C12H19ClN4/c1-16-11(13)5-15-12(16)8-17-6-9-3-2-4-14-10(9)7-17/h5,9-10,14H,2-4,6-8H2,1H3
InChIKeyYXGUSSVSUXHAFC-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.26
Rot. Bonds2

About 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682610) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682610
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCn1c(Cl)cnc1CN1CC2CCCNC2C1
InChIInChI=1S/C12H19ClN4/c1-16-11(13)5-15-12(16)8-17-6-9-3-2-4-14-10(9)7-17/h5,9-10,14H,2-4,6-8H2,1H3
InChIKeyYXGUSSVSUXHAFC-UHFFFAOYSA-N
XLogP1.26
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine 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 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682610) is 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cn1c(Cl)cnc1CN1CC2CCCNC2C1.
What is the InChIKey of 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is YXGUSSVSUXHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4/c1-16-11(13)5-15-12(16)8-17-6-9-3-2-4-14-10(9)7-17/h5,9-10,14H,2-4,6-8H2,1H3.
What are the key properties of 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 254.76 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1-methylimidazol-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).