2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C22H34N4O2 — CID 75261427

IUPAC2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC1NNC2CCCCC21
InChIInChI=1S/C22H34N4O2/c1-25(15-21-19-6-2-3-7-20(19)23-24-21)14-17-8-10-18(11-9-17)28-16-22(27)26-12-4-5-13-26/h8-11,19-21,23-24H,2-7,12-16H2,1H3
InChIKeyZKWIYLQORXFHMU-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.15
Rot. Bonds7

About 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 75261427) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID75261427
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC Name2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC1NNC2CCCCC21
InChIInChI=1S/C22H34N4O2/c1-25(15-21-19-6-2-3-7-20(19)23-24-21)14-17-8-10-18(11-9-17)28-16-22(27)26-12-4-5-13-26/h8-11,19-21,23-24H,2-7,12-16H2,1H3
InChIKeyZKWIYLQORXFHMU-UHFFFAOYSA-N
XLogP2.15
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[4-[[methyl-[(5-methylpyrazolidin-3-yl)methyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 75260585
2-[4-[[(3-cyclohexyloxy-2-hydroxypropyl)-methylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 155984686
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-[[(2S)-2-(methoxymethyl)piperidin-1-yl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 99947078
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631044
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-(4-ethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026639
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-[4-(aminomethyl)phenoxy]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 28744964
2-[4-(aminomethyl)phenoxy]-1-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 43585625
2-[4-[[methyl-[(1R)-1-pyridin-4-ylethyl]amino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 99927298
4-[2-(azepan-1-yl)-2-oxoethoxy]-N-benzyl-N-methylbenzenesulfonamide
CID 2214283

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 75261427) is 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CN(Cc1ccc(OCC(=O)N2CCCC2)cc1)CC1NNC2CCCCC21.
What is the InChIKey of 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is ZKWIYLQORXFHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-25(15-21-19-6-2-3-7-20(19)23-24-21)14-17-8-10-18(11-9-17)28-16-22(27)26-12-4-5-13-26/h8-11,19-21,23-24H,2-7,12-16H2,1H3.
What are the key properties of 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 386.54 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ylmethyl(methyl)amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 75261427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).