(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H29N3 — CID 102682676

IUPAC(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCN1CCCCC1CCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H29N3/c1-17-9-3-2-6-14(17)7-10-18-11-13-5-4-8-16-15(13)12-18/h13-16H,2-12H2,1H3/t13-,14?,15+/m0/s1
InChIKeyHVTKYDCOPCJSRY-ZHDDOTHNSA-N
MW251.42 g/mol
LogP1.54
Rot. Bonds3

About (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682676) has the molecular formula C15H29N3 and a molecular weight of 251.42 g/mol. Its IUPAC name is (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682676
Molecular FormulaC15H29N3
Molecular Weight251.42 g/mol
Exact Mass251.24
IUPAC Name(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCN1CCCCC1CCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H29N3/c1-17-9-3-2-6-14(17)7-10-18-11-13-5-4-8-16-15(13)12-18/h13-16H,2-12H2,1H3/t13-,14?,15+/m0/s1
InChIKeyHVTKYDCOPCJSRY-ZHDDOTHNSA-N
XLogP1.54
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-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

Related Compounds

1-methyl-2-[2-(3-pyrrolidin-2-ylpiperidin-1-yl)ethyl]piperidine
CID 60978303
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
1-methyl-2-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 59939510
(4aS,7aS)-6-[3-(2-methoxyethoxy)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103411168
(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682841
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
1-[2-(1-methylpiperidin-2-yl)ethyl]pyrrolidin-3-ol
CID 62917003
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile
CID 102682185
1-[2-(1-methylpiperidin-2-yl)ethyl]piperidin-3-ol
CID 60689916
1-(4-methylpentyl)-3-pyrrolidin-2-ylpiperidine
CID 83158375
1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
CID 102682523

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682676) is (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CN1CCCCC1CCN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is HVTKYDCOPCJSRY-ZHDDOTHNSA-N. The full InChI is InChI=1S/C15H29N3/c1-17-9-3-2-6-14(17)7-10-18-11-13-5-4-8-16-15(13)12-18/h13-16H,2-12H2,1H3/t13-,14?,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 251.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).