methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate

C33H36ClFN2O5 — CID 145283257

IUPACmethyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(C(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cc2)C3(OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H36ClFN2O5/c1-21-4-6-22(7-5-21)20-37-32(40)27-18-24(31(39)23-12-15-36(16-13-23)17-14-29(38)41-2)19-28(35)30(27)33(37,42-3)25-8-10-26(34)11-9-25/h4-11,18-19,23,31,39H,12-17,20H2,1-3H3
InChIKeyPKLXLAMXKQTUJA-UHFFFAOYSA-N
MW595.11 g/mol
LogP5.60
Rot. Bonds9

About methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate

methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate (PubChem CID 145283257) has the molecular formula C33H36ClFN2O5 and a molecular weight of 595.11 g/mol. Its IUPAC name is methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate
PubChem CID145283257
Molecular FormulaC33H36ClFN2O5
Molecular Weight595.11 g/mol
Exact Mass594.23
IUPAC Namemethyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(C(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cc2)C3(OC)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C33H36ClFN2O5/c1-21-4-6-22(7-5-21)20-37-32(40)27-18-24(31(39)23-12-15-36(16-13-23)17-14-29(38)41-2)19-28(35)30(27)33(37,42-3)25-8-10-26(34)11-9-25/h4-11,18-19,23,31,39H,12-17,20H2,1-3H3
InChIKeyPKLXLAMXKQTUJA-UHFFFAOYSA-N
XLogP5.60
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.11
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-6-[hydroxy(oxan-4-yl)methyl]-3-methoxyisoindol-1-one
CID 142440922
2-[[5-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-1-(4-chlorophenyl)-7-fluoro-1-methoxy-3-oxoisoindol-2-yl]methyl]-5-chloropyridine-3-carboxylic acid
CID 135282788
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-N,1-dimethoxy-N-methyl-3-oxoisoindole-5-carboxamide
CID 135282786
3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 135281618
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-1-one
CID 151121860
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]propanoic acid
CID 170204220
2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550473
(3R)-2-[(5-chloro-3-methylsulfonyl-2-pyridinyl)methyl]-3-(4-chlorophenyl)-4-fluoro-6-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-methoxyisoindol-1-one
CID 135282963
2-[[5-(2-aminoethynyl)-2-pyridinyl]methyl]-3-(4-chlorophenyl)-6-[cyclohexyl(hydroxy)methyl]-4-fluoro-3-hydroxyisoindol-1-one
CID 165082533
tert-butyl 2-[4-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindole-5-carbonyl]piperidin-1-yl]acetate;tert-butyl 2-[4-[1-[(1R)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-7-fluoro-1-methoxy-3-oxoisoindol-5-yl]-1-hydroxypropyl]piperidin-1-yl]acetate;2-(4-chlorobenzoyl)-5-(cyclohexanecarbonyl)-3-fluorobenzoic acid;3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-(cyclohexanecarbonyl)-4-fluoro-3-hydroxyisoindol-1-one;3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-4-fluoro-3-methoxy-6-(piperidine-4-carbonyl)isoindol-1-one;methane
CID 159621895
(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
CID 145283020

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate (CID 145283257) is methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(C(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cc2)C3(OC)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate?
The InChIKey is PKLXLAMXKQTUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN2O5/c1-21-4-6-22(7-5-21)20-37-32(40)27-18-24(31(39)23-12-15-36(16-13-23)17-14-29(38)41-2)19-28(35)30(27)33(37,42-3)25-8-10-26(34)11-9-25/h4-11,18-19,23,31,39H,12-17,20H2,1-3H3.
What are the key properties of methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate?
methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate has a molecular weight of 595.11 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-(4-chlorophenyl)-7-fluoro-1-methoxy-2-[(4-methylphenyl)methyl]-3-oxoisoindol-5-yl]-hydroxymethyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 145283257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).