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

C15H24N4 — CID 106553822

IUPAC(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=CCn1cc(CC)nc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H24N4/c1-3-8-18-10-13(4-2)17-15(18)19-9-12-6-5-7-16-14(12)11-19/h3,10,12,14,16H,1,4-9,11H2,2H3/t12-,14+/m0/s1
InChIKeyKRGYWCKEUNEKJP-GXTWGEPZSA-N
MW260.38 g/mol
LogP1.82
Rot. Bonds4

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

(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 106553822) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID106553822
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC=CCn1cc(CC)nc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H24N4/c1-3-8-18-10-13(4-2)17-15(18)19-9-12-6-5-7-16-14(12)11-19/h3,10,12,14,16H,1,4-9,11H2,2H3/t12-,14+/m0/s1
InChIKeyKRGYWCKEUNEKJP-GXTWGEPZSA-N
XLogP1.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(1-cyclopentyl-4-ethylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553781
1-(4-methyl-1-prop-2-enylimidazol-2-yl)-4-pyrrolidin-2-ylpiperidine
CID 106552601
3-(4-ethyl-1-prop-2-enylimidazol-2-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 106553508
(4aS,7aS)-6-prop-2-enyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682841
4-ethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 62961567
(4aS,7aS)-6-[1-(3-ethoxypropyl)imidazol-2-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106553811
(4aS,7aS)-6-(1-methyltetrazol-5-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683737
(3S)-3-methyl-1-(4-methyl-1-prop-2-enylimidazol-2-yl)piperazine
CID 106553892
6-[5-(methylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793725
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 91210228
(4aS,7aS)-6-(4-ethylsulfonylphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683941
6-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678610

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 106553822) is (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C=CCn1cc(CC)nc1N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is KRGYWCKEUNEKJP-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H24N4/c1-3-8-18-10-13(4-2)17-15(18)19-9-12-6-5-7-16-14(12)11-19/h3,10,12,14,16H,1,4-9,11H2,2H3/t12-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 260.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(4-ethyl-1-prop-2-enylimidazol-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 106553822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).