6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

C29H28ClN3O8 — CID 145283105

About 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 145283105) has the molecular formula C29H28ClN3O8 and a molecular weight of 582.01 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• PubChem CID: 145283105
• Molecular Formula: C29H28ClN3O8
• Molecular Weight: 582.01 g/mol
• Exact Mass: 581.16
• IUPAC Name: 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
• SMILES: CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC(O)(O)C1(C(O)(O)O)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C29H28ClN3O8/c1-25(2,35)19-6-10-23-22(13-19)24(34)33(16-21-9-3-17(14-31)15-32-21)27(23,18-4-7-20(30)8-5-18)41-29(39,40)26(11-12-26)28(36,37)38/h3-10,13,15,35-40H,11-12,16H2,1-2H3/t27-/m1/s1
• InChIKey: RUGNKNNXDIBNBY-HHHXNRCGSA-N
• XLogP: 1.76
• TPSA: 187.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.01
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The IUPAC name of 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) is 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(OC(O)(O)C1(C(O)(O)O)CC1)c1ccc(Cl)cc1.

What is the InChIKey of 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

The InChIKey is RUGNKNNXDIBNBY-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28ClN3O8/c1-25(2,35)19-6-10-23-22(13-19)24(34)33(16-21-9-3-17(14-31)15-32-21)27(23,18-4-7-20(30)8-5-18)41-29(39,40)26(11-12-26)28(36,37)38/h3-10,13,15,35-40H,11-12,16H2,1-2H3/t27-/m1/s1.

What are the key properties of 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile?

6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 582.01 g/mol, XLogP of 1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-(4-chlorophenyl)-1-[dihydroxy-[1-(trihydroxymethyl)cyclopropyl]methoxy]-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 145283105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).