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

C21H34N4O — CID 74242370

IUPAC3-[(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
SMILESCn1ccnc1C1CCN(C(=O)CC[C@@H]2CCCN3CCCC[C@H]23)CC1
InChIInChI=1S/C21H34N4O/c1-23-16-11-22-21(23)18-9-14-25(15-10-18)20(26)8-7-17-5-4-13-24-12-3-2-6-19(17)24/h11,16-19H,2-10,12-15H2,1H3/t17-,19+/m0/s1
InChIKeyIUMJWTGWBCNBQA-PKOBYXMFSA-N
MW358.53 g/mol
LogP3.17
Rot. Bonds4

About 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

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 (PubChem CID 74242370) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID74242370
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name3-[(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
SMILESCn1ccnc1C1CCN(C(=O)CC[C@@H]2CCCN3CCCC[C@H]23)CC1
InChIInChI=1S/C21H34N4O/c1-23-16-11-22-21(23)18-9-14-25(15-10-18)20(26)8-7-17-5-4-13-24-12-3-2-6-19(17)24/h11,16-19H,2-10,12-15H2,1H3/t17-,19+/m0/s1
InChIKeyIUMJWTGWBCNBQA-PKOBYXMFSA-N
XLogP3.17
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2-cyclopentyl-1-methylimidazole
CID 83382106
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1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
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2-(2-methoxyphenyl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
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CID 97150099
2-hydroxy-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
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CID 4064035
(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
1-[4-(4-methylphenyl)piperidin-1-yl]-2-[(1R)-2-piperidin-1-ylcyclohexyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ccnc1C1CCN(C(=O)CC[C@@H]2CCCN3CCCC[C@H]23)CC1.
What is the InChIKey of 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?
The InChIKey is IUMJWTGWBCNBQA-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H34N4O/c1-23-16-11-22-21(23)18-9-14-25(15-10-18)20(26)8-7-17-5-4-13-24-12-3-2-6-19(17)24/h11,16-19H,2-10,12-15H2,1H3/t17-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.53 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74242370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).