[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate

C21H23NO2 — CID 102461667

IUPAC[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H23NO2/c1-15(23)24-20-11-12-22(14-16-7-3-2-4-8-16)19-13-17-9-5-6-10-18(17)21(19)20/h2-10,19-21H,11-14H2,1H3/t19-,20-,21+/m1/s1
InChIKeyZSOZGUFLWXSZQQ-NJYVYQBISA-N
MW321.42 g/mol
LogP3.53
Rot. Bonds3

About [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate

[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate (PubChem CID 102461667) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate.

Molecular Properties

Compound Name[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
PubChem CID102461667
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate
SMILESCC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C21H23NO2/c1-15(23)24-20-11-12-22(14-16-7-3-2-4-8-16)19-13-17-9-5-6-10-18(17)21(19)20/h2-10,19-21H,11-14H2,1H3/t19-,20-,21+/m1/s1
InChIKeyZSOZGUFLWXSZQQ-NJYVYQBISA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate with MolForge

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Related Compounds

isopropyl [4-(9H-fluoren-9-yl)piperazin-1-yl]acetate
CID 3238233
(8,8-Dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-fluorofluorene-9-carboxylate
CID 11960695
(1-methylpiperidin-4-yl) 9H-fluorene-9-carboxylate
CID 45709
(8,8-Dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-methylfluorene-9-carboxylate
CID 11626337
(4S,4aS,9bR)-1,4a-dibenzyl-2,2-dimethyl-4-(trifluoromethyl)-5,9b-dihydro-4H-indeno[1,2-d][1,3]oxazine
CID 139122956
ethyl 1-(9H-fluoren-9-yl)piperidine-4-carboxylate
CID 2459261
(1-Benzylpiperidin-4-yl) 1-amino-2,3-dihydroindene-1-carboxylate
CID 129186517
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-fluorofluorene-9-carboxylate
CID 60109483
(1,2,6-trimethylpiperidin-4-yl) 9H-fluorene-9-carboxylate
CID 45713
1-(1-methylpiperidin-2-yl)propan-2-yl 9H-fluorene-9-carboxylate
CID 49633
2-(1-methylpiperidin-2-yl)ethyl 9H-fluorene-9-carboxylate
CID 49635
[1-(1-methyl-2,3-dihydro-1H-inden-2-yl)-4-phenylpiperidin-4-yl] propanoate
CID 3039577

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate?
The IUPAC name of [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate (CID 102461667) is [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate.
What is the SMILES notation for [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate?
The canonical SMILES for [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate is CC(=O)O[C@@H]1CCN(Cc2ccccc2)[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate?
The InChIKey is ZSOZGUFLWXSZQQ-NJYVYQBISA-N. The full InChI is InChI=1S/C21H23NO2/c1-15(23)24-20-11-12-22(14-16-7-3-2-4-8-16)19-13-17-9-5-6-10-18(17)21(19)20/h2-10,19-21H,11-14H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate?
[(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate has a molecular weight of 321.42 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,9aR)-1-benzyl-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-4-yl] acetate is sourced from PubChem (CID 102461667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).