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

C16H28N2 — CID 103887131

IUPAC(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CC(C2CC2)CC(N2C[C@@H]3CCCN[C@@H]3C2)C1
InChIInChI=1S/C16H28N2/c1-3-13(12-6-7-12)9-15(5-1)18-10-14-4-2-8-17-16(14)11-18/h12-17H,1-11H2/t13?,14-,15?,16+/m0/s1
InChIKeyDOZIUEJVDBRLEF-BHDPWAOGSA-N
MW248.41 g/mol
LogP2.64
Rot. Bonds2

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

(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103887131) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103887131
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CC(C2CC2)CC(N2C[C@@H]3CCCN[C@@H]3C2)C1
InChIInChI=1S/C16H28N2/c1-3-13(12-6-7-12)9-15(5-1)18-10-14-4-2-8-17-16(14)11-18/h12-17H,1-11H2/t13?,14-,15?,16+/m0/s1
InChIKeyDOZIUEJVDBRLEF-BHDPWAOGSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-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

6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678482
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314
6-(1-methylazepan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678465
1,2,3,4,4a,5,7,8,9,9a,10,10a-dodecahydropyrrolo[1,2-g][1,6]naphthyridine
CID 112714709
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
6-(4-ethylcycloheptyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678338
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)thiolane 1,1-dioxide
CID 102678265
6-(oxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678402
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]azepan-2-one
CID 102682947

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103887131) is (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1CC(C2CC2)CC(N2C[C@@H]3CCCN[C@@H]3C2)C1.
What is the InChIKey of (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is DOZIUEJVDBRLEF-BHDPWAOGSA-N. The full InChI is InChI=1S/C16H28N2/c1-3-13(12-6-7-12)9-15(5-1)18-10-14-4-2-8-17-16(14)11-18/h12-17H,1-11H2/t13?,14-,15?,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 248.41 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103887131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).