(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C20H31N5 — CID 154567840

IUPAC(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCc1nc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)n(C)c1C
InChIInChI=1S/C20H31N5/c1-15-16(2)23(3)20(22-15)19-21-10-14-25(19)13-9-17-7-6-12-24-11-5-4-8-18(17)24/h10,14,17-18H,4-9,11-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyAZCZOVQJNZNWFM-ZWKOTPCHSA-N
MW341.50 g/mol
LogP3.56
Rot. Bonds4

About (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 154567840) has the molecular formula C20H31N5 and a molecular weight of 341.50 g/mol. Its IUPAC name is (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID154567840
Molecular FormulaC20H31N5
Molecular Weight341.50 g/mol
Exact Mass341.26
IUPAC Name(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCc1nc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)n(C)c1C
InChIInChI=1S/C20H31N5/c1-15-16(2)23(3)20(22-15)19-21-10-14-25(19)13-9-17-7-6-12-24-11-5-4-8-18(17)24/h10,14,17-18H,4-9,11-13H2,1-3H3/t17-,18+/m0/s1
InChIKeyAZCZOVQJNZNWFM-ZWKOTPCHSA-N
XLogP3.56
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Related Compounds

(1S,9aR)-1-[2-[2-(2,3-difluorophenyl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 146042410
3-[1-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]imidazol-2-yl]benzoic acid
CID 154564918
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 74242370
(1S,9aR)-1-[(2-pyrimidin-5-ylimidazol-1-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;formic acid
CID 154922649
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
2-[4-[1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]imidazol-2-yl]phenoxy]acetamide;formic acid
CID 154921563
2-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]imidazol-2-yl]-1H-benzimidazole
CID 95222460
2-[2-(2-ethylimidazol-1-yl)ethyl]-1-methylpiperidine
CID 107914179
2-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]imidazol-2-yl]quinoline
CID 95209596
N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56913217
1-(cyclohex-3-en-1-ylmethyl)-2-[1-(2-cyclohexylethyl)imidazol-2-yl]imidazole
CID 57142141
[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methanamine;hydrochloride
CID 119056746

Frequently Asked Questions

What is the IUPAC name of (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 154567840) is (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is Cc1nc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)n(C)c1C.
What is the InChIKey of (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is AZCZOVQJNZNWFM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H31N5/c1-15-16(2)23(3)20(22-15)19-21-10-14-25(19)13-9-17-7-6-12-24-11-5-4-8-18(17)24/h10,14,17-18H,4-9,11-13H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
(1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 341.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR)-1-[2-[2-(1,4,5-trimethylimidazol-2-yl)imidazol-1-yl]ethyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 154567840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).