(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H25N3 — CID 100901496

IUPAC(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCn1ccnc1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3/c1-2-17-11-9-16-15(17)12-18-10-5-7-13-6-3-4-8-14(13)18/h9,11,13-14H,2-8,10,12H2,1H3/t13-,14+/m0/s1
InChIKeyAYNMZTFSKTWJBG-UONOGXRCSA-N
MW247.39 g/mol
LogP3.06
Rot. Bonds3

About (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 100901496) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID100901496
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCCn1ccnc1CN1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C15H25N3/c1-2-17-11-9-16-15(17)12-18-10-5-7-13-6-3-4-8-14(13)18/h9,11,13-14H,2-8,10,12H2,1H3/t13-,14+/m0/s1
InChIKeyAYNMZTFSKTWJBG-UONOGXRCSA-N
XLogP3.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

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Related Compounds

1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 75374967
1-[(2R)-2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758515
1-[(1-ethylimidazol-2-yl)methyl]azocane-2-carboxylic acid
CID 114239952
(3R,4R)-3-[(2R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
CID 129491527
methyl 1-[(1-ethylimidazol-2-yl)methyl]piperidine-2-carboxylate
CID 78990366
1-[(1-ethylimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62736422
(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-amine
CID 94576709
(3S)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-ol
CID 107226188
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methanol
CID 62735695
1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperidin-4-amine
CID 115313237
(4aR,7aS)-4-[(1-ethylimidazol-2-yl)methyl]-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70744632
1-ethyl-2-[(2-methylimidazol-1-yl)methyl]imidazole
CID 62406588

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 100901496) is (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is CCn1ccnc1CN1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is AYNMZTFSKTWJBG-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25N3/c1-2-17-11-9-16-15(17)12-18-10-5-7-13-6-3-4-8-14(13)18/h9,11,13-14H,2-8,10,12H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 247.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[(1-ethylimidazol-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 100901496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).