6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane

C29H33BrCl2N2O3 — CID 145282983

IUPAC6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
SMILESCC.CC.O=C1c2cc(Br)ccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C25H21BrCl2N2O3.2C2H6/c26-16-3-10-23-22(11-16)24(32)30(14-19-7-6-18(28)13-29-19)25(23,15-1-4-17(27)5-2-15)33-21-9-8-20(31)12-21;2*1-2/h1-7,10-11,13,20-21,31H,8-9,12,14H2;2*1-2H3
InChIKeyLPDWVAIPGMHDGD-UHFFFAOYSA-N
MW608.40 g/mol
LogP7.99
Rot. Bonds5

About 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane

6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane (PubChem CID 145282983) has the molecular formula C29H33BrCl2N2O3 and a molecular weight of 608.40 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
PubChem CID145282983
Molecular FormulaC29H33BrCl2N2O3
Molecular Weight608.40 g/mol
Exact Mass606.11
IUPAC Name6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane
SMILESCC.CC.O=C1c2cc(Br)ccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C25H21BrCl2N2O3.2C2H6/c26-16-3-10-23-22(11-16)24(32)30(14-19-7-6-18(28)13-29-19)25(23,15-1-4-17(27)5-2-15)33-21-9-8-20(31)12-21;2*1-2/h1-7,10-11,13,20-21,31H,8-9,12,14H2;2*1-2H3
InChIKeyLPDWVAIPGMHDGD-UHFFFAOYSA-N
XLogP7.99
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.40
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]isoindol-1-one
CID 140963883
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one
CID 172808893
6-bromo-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 140963824
bis(6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;bis(6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-(3-methylcyclopentyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile);6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1S,3S)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile;6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(1R,3R)-3-hydroxycyclopentyl]oxy-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 165029531
(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
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one
CID 137498009
6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282834
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one
CID 135282637
(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one
CID 135282142
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(2-hydroxypropan-2-yl)-3-[(3-methyloxetan-3-yl)methoxy]isoindol-1-one
CID 135282077
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-3-methoxyisoindol-1-one
CID 142440609
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 169490046

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane (CID 145282983) is 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane is CC.CC.O=C1c2cc(Br)ccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane?
The InChIKey is LPDWVAIPGMHDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N2O3.2C2H6/c26-16-3-10-23-22(11-16)24(32)30(14-19-7-6-18(28)13-29-19)25(23,15-1-4-17(27)5-2-15)33-21-9-8-20(31)12-21;2*1-2/h1-7,10-11,13,20-21,31H,8-9,12,14H2;2*1-2H3.
What are the key properties of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane?
6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane has a molecular weight of 608.40 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxycyclopentyl)oxyisoindol-1-one;ethane is sourced from PubChem (CID 145282983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).