(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one

C27H27Cl2N3O3 — CID 135282142

IUPAC(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCC3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C27H27Cl2N3O3/c1-26(34,17-31-12-3-13-31)19-6-11-24-23(14-19)25(33)32(16-22-10-9-21(29)15-30-22)27(24,35-2)18-4-7-20(28)8-5-18/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3/t26?,27-/m1/s1
InChIKeyOZCYVNAYNKYZPN-SSYAZFEXSA-N
MW512.44 g/mol
LogP4.81
Rot. Bonds7

About (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one

(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one (PubChem CID 135282142) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one
PubChem CID135282142
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one
SMILESCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCC3)cc2C(=O)N1Cc1ccc(Cl)cn1
InChIInChI=1S/C27H27Cl2N3O3/c1-26(34,17-31-12-3-13-31)19-6-11-24-23(14-19)25(33)32(16-22-10-9-21(29)15-30-22)27(24,35-2)18-4-7-20(28)8-5-18/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3/t26?,27-/m1/s1
InChIKeyOZCYVNAYNKYZPN-SSYAZFEXSA-N
XLogP4.81
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-chlorophenyl)-6-[1-(1,4-diazepan-1-yl)-2-hydroxypropan-2-yl]-3-methoxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 142440825
(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]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one
CID 135282637
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one
CID 135282887
(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
(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]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 169490046
6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 145283105
(3R)-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)-2-[(5-methoxy-2-pyridinyl)methyl]isoindol-1-one
CID 154587065
(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145282973
3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-(1-cyclohexyl-1-hydroxypropyl)-4-fluoro-3-methoxyisoindol-1-one
CID 145283200
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145283199

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one?
The IUPAC name of (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) is (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCC3)cc2C(=O)N1Cc1ccc(Cl)cn1.
What is the InChIKey of (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one?
The InChIKey is OZCYVNAYNKYZPN-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-26(34,17-31-12-3-13-31)19-6-11-24-23(14-19)25(33)32(16-22-10-9-21(29)15-30-22)27(24,35-2)18-4-7-20(28)8-5-18/h4-11,14-15,34H,3,12-13,16-17H2,1-2H3/t26?,27-/m1/s1.
What are the key properties of (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one?
(3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one has a molecular weight of 512.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[1-(azetidin-1-yl)-2-hydroxypropan-2-yl]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).