1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone

C23H33N5O — CID 92817222

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cn3ccccc3n2)CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H33N5O/c29-23(28-11-5-7-19-6-1-2-8-21(19)28)18-26-14-12-25(13-15-26)16-20-17-27-10-4-3-9-22(27)24-20/h3-4,9-10,17,19,21H,1-2,5-8,11-16,18H2/t19-,21-/m1/s1
InChIKeyIBLKCFZEDACGJO-TZIWHRDSSA-N
MW395.55 g/mol
LogP2.63
Rot. Bonds4

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 92817222) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
PubChem CID92817222
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2cn3ccccc3n2)CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C23H33N5O/c29-23(28-11-5-7-19-6-1-2-8-21(19)28)18-26-14-12-25(13-15-26)16-20-17-27-10-4-3-9-22(27)24-20/h3-4,9-10,17,19,21H,1-2,5-8,11-16,18H2/t19-,21-/m1/s1
InChIKeyIBLKCFZEDACGJO-TZIWHRDSSA-N
XLogP2.63
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]acetate
CID 134031725
2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N,N-dipropylacetamide
CID 134011315
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 94468397
1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119837441
1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidine-3-carboxylic acid
CID 43385952
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94538557
2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86915606
1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 71944000
(1-aminocyclopropyl)-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119837365
2-cyclopentyl-N-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidin-4-yl]acetamide
CID 95176142
(2S)-1-(imidazo[1,2-a]pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 95173777
2-(4-fluorophenyl)-1-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 134056686

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone (CID 92817222) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2cn3ccccc3n2)CC1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is IBLKCFZEDACGJO-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H33N5O/c29-23(28-11-5-7-19-6-1-2-8-21(19)28)18-26-14-12-25(13-15-26)16-20-17-27-10-4-3-9-22(27)24-20/h3-4,9-10,17,19,21H,1-2,5-8,11-16,18H2/t19-,21-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 395.55 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 92817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).