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

C13H22N4 — CID 102682820

IUPAC(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cn(CCCN2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C13H22N4/c1-3-12-9-17(10-13(12)15-4-1)7-2-6-16-8-5-14-11-16/h5,8,11-13,15H,1-4,6-7,9-10H2/t12-,13+/m0/s1
InChIKeyKJYZEOWKEFRNLO-QWHCGFSZSA-N
MW234.35 g/mol
LogP0.96
Rot. Bonds4

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

(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682820) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682820
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cn(CCCN2C[C@@H]3CCCN[C@@H]3C2)cn1
InChIInChI=1S/C13H22N4/c1-3-12-9-17(10-13(12)15-4-1)7-2-6-16-8-5-14-11-16/h5,8,11-13,15H,1-4,6-7,9-10H2/t12-,13+/m0/s1
InChIKeyKJYZEOWKEFRNLO-QWHCGFSZSA-N
XLogP0.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-imidazol-1-ylethyl)-4-pyrrolidin-2-ylpiperidine
CID 55169547
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile
CID 102682185
(3S)-1-(3-imidazol-1-ylpropyl)pyrrolidin-3-ol
CID 79031633
5-cyclopropyl-1-(3-imidazol-1-ylpropyl)-2,2-dimethylpiperazine
CID 64862252
(4aS,7aS)-6-[3-(2-methoxyethoxy)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103411168
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
1-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]pyrrolidine-2,5-dione
CID 102682523
[1-(3-imidazol-1-ylpropyl)piperidin-3-yl]methanamine
CID 61493085
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682820) is (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cn(CCCN2C[C@@H]3CCCN[C@@H]3C2)cn1.
What is the InChIKey of (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is KJYZEOWKEFRNLO-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22N4/c1-3-12-9-17(10-13(12)15-4-1)7-2-6-16-8-5-14-11-16/h5,8,11-13,15H,1-4,6-7,9-10H2/t12-,13+/m0/s1.
What are the key properties of (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 234.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(3-imidazol-1-ylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).