3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol

C11H22N2O — CID 102683276

IUPAC3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
SMILESCC(CO)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H22N2O/c1-9(8-14)5-13-6-10-3-2-4-12-11(10)7-13/h9-12,14H,2-8H2,1H3/t9?,10-,11+/m0/s1
InChIKeyMUEIZLQPOLTJJW-QXXIUIOUSA-N
MW198.31 g/mol
LogP0.30
Rot. Bonds3

About 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol

3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol (PubChem CID 102683276) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
PubChem CID102683276
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
SMILESCC(CO)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C11H22N2O/c1-9(8-14)5-13-6-10-3-2-4-12-11(10)7-13/h9-12,14H,2-8H2,1H3/t9?,10-,11+/m0/s1
InChIKeyMUEIZLQPOLTJJW-QXXIUIOUSA-N
XLogP0.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol 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

(4aS,7aS)-6-(2-methylbutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102670935
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]butan-2-ol
CID 102682678
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
(4aS,7aS)-6-(2-methylidenebutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683076
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
CID 106992738
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)acetic acid
CID 102682014
3-cyclopropyl-1-(2-methylbutyl)-1,4-diazepane
CID 64871916
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N,N-dimethylacetamide
CID 102682474
3-cyclohexyl-1-(2-methyl-3-methylsulfanylpropyl)-1,4-diazepane
CID 64950416
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-pentan-2-ylacetamide
CID 102682853
3-cyclopropyl-1-(2,4-dimethylpentyl)-1,4-diazepane
CID 114201405

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol?
The IUPAC name of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol (CID 102683276) is 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol?
The canonical SMILES for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol is CC(CO)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol?
The InChIKey is MUEIZLQPOLTJJW-QXXIUIOUSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(8-14)5-13-6-10-3-2-4-12-11(10)7-13/h9-12,14H,2-8H2,1H3/t9?,10-,11+/m0/s1.
What are the key properties of 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol?
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 102683276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).