(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

C31H30ClNO4 — CID 135281739

IUPAC(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESC#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1
InChIKeyLTEBUYNLVXWZOS-WJOKGBTCSA-N
MW516.04 g/mol
LogP5.19
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135281739) has the molecular formula C31H30ClNO4 and a molecular weight of 516.04 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
PubChem CID135281739
Molecular FormulaC31H30ClNO4
Molecular Weight516.04 g/mol
Exact Mass515.19
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
SMILESC#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1
InChIKeyLTEBUYNLVXWZOS-WJOKGBTCSA-N
XLogP5.19
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-(4-chlorophenyl)-3-((R)-1-(4-chlorophenyl)-7-fluoro-5-((S)-1-hydroxy-1-(tetrahydro-2H-pyran-4-yl)propyl)-1-methoxy-3-oxoisoindolin-2-yl)-2-methylpropanoic acid
CID 135281467
(3R)-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765567
(+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one
CID 51350512
US8618158, Ncl-00010492
CID 56661671
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
4-[[(1R)-1-(4-chlorophenyl)-1-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 145765596
US11236047, Example 98
CID 135281416
US10544132, Example 50
CID 135281647
US11236047, Example 88
CID 135281674

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135281739) is (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
The InChIKey is LTEBUYNLVXWZOS-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H30ClNO4/c1-4-21-5-7-22(8-6-21)18-33-28(35)26-17-24(29(2,3)36)11-14-27(26)31(33,23-9-12-25(32)13-10-23)37-20-30(19-34)15-16-30/h1,5-14,17,34,36H,15-16,18-20H2,2-3H3/t31-/m1/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 516.04 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135281739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).