6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

C21H24N2O3 — CID 126650188

IUPAC6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C21H24N2O3/c1-25-17-5-2-14(3-6-17)19-8-9-22-11-16(19)13-26-18-7-4-15-12-23-21(24)20(15)10-18/h2-7,10,16,19,22H,8-9,11-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyIAFMPCDPEDCDGW-VQIMIIECSA-N
MW352.43 g/mol
LogP2.71
Rot. Bonds5

About 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one

6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 126650188) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
PubChem CID126650188
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1
InChIInChI=1S/C21H24N2O3/c1-25-17-5-2-14(3-6-17)19-8-9-22-11-16(19)13-26-18-7-4-15-12-23-21(24)20(15)10-18/h2-7,10,16,19,22H,8-9,11-13H2,1H3,(H,23,24)/t16-,19-/m1/s1
InChIKeyIAFMPCDPEDCDGW-VQIMIIECSA-N
XLogP2.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[4-(4-hydroxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126650398
6-[[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one;hydrochloride
CID 175906067
6-[[(4S,5R)-5-(4-methoxyphenyl)-1-propylazepan-4-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 135308007
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
6-[[4-(4-methoxyphenyl)-2-methyl-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 175703033
6-[[(2R,3S,4R)-1-[(E)-4-fluoropent-3-enyl]-4-(4-methoxyphenyl)-2-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 167693715
tert-butyl (2R,4S,5R)-5-(hydroxymethyl)-4-(4-methoxyphenyl)-2-methylpiperidine-1-carboxylate;tert-butyl (2R,4R,5S)-4-(4-methoxyphenyl)-2-methyl-5-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate;6-[[(3S,4R,6R)-4-(4-methoxyphenyl)-6-methylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 159617066
(3S,4R)-4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidine
CID 139721977
6-[[(2S,3S,4R)-2-(fluoromethyl)-4-(4-methoxyphenyl)-1-(2-phenylethyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 126677449
6-[[(2R,3S,4S)-2-methyl-4-piperidin-4-ylpiperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one
CID 130271535
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 126650188) is 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is COc1ccc([C@H]2CCNC[C@@H]2COc2ccc3c(c2)C(=O)NC3)cc1.
What is the InChIKey of 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is IAFMPCDPEDCDGW-VQIMIIECSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-17-5-2-14(3-6-17)19-8-9-22-11-16(19)13-26-18-7-4-15-12-23-21(24)20(15)10-18/h2-7,10,16,19,22H,8-9,11-13H2,1H3,(H,23,24)/t16-,19-/m1/s1.
What are the key properties of 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one?
6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 352.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4S)-4-(4-methoxyphenyl)piperidin-3-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 126650188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).