(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one

C25H25Cl2N3O3 — CID 135282637

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one
SMILESCNCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O3/c1-24(32,15-28-2)17-6-11-22-21(12-17)23(31)30(14-20-10-9-19(27)13-29-20)25(22,33-3)16-4-7-18(26)8-5-16/h4-13,28,32H,14-15H2,1-3H3/t24?,25-/m1/s1
InChIKeyZQYCKQISNWAOKW-WUBHUQEYSA-N
MW486.40 g/mol
LogP4.32
Rot. Bonds7

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

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one (PubChem CID 135282637) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one
PubChem CID135282637
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one
SMILESCNCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1
InChIInChI=1S/C25H25Cl2N3O3/c1-24(32,15-28-2)17-6-11-22-21(12-17)23(31)30(14-20-10-9-19(27)13-29-20)25(22,33-3)16-4-7-18(26)8-5-16/h4-13,28,32H,14-15H2,1-3H3/t24?,25-/m1/s1
InChIKeyZQYCKQISNWAOKW-WUBHUQEYSA-N
XLogP4.32
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-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-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-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one
CID 135282887
(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]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 169490046
(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)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145282973
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
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)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one (CID 135282637) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one is CNCC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OC)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one?
The InChIKey is ZQYCKQISNWAOKW-WUBHUQEYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-24(32,15-28-2)17-6-11-22-21(12-17)23(31)30(14-20-10-9-19(27)13-29-20)25(22,33-3)16-4-7-18(26)8-5-16/h4-13,28,32H,14-15H2,1-3H3/t24?,25-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one has a molecular weight of 486.40 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-(methylamino)propan-2-yl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).