(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

C27H28Cl2N2O4 — CID 169490046

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 169490046) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
• PubChem CID: 169490046
• Molecular Formula: C27H28Cl2N2O4
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.14
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
• SMILES: C[C@@H](CO)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C27H28Cl2N2O4/c1-17(15-32)16-35-27(18-4-7-20(28)8-5-18)24-11-6-19(26(2,3)34)12-23(24)25(33)31(27)14-22-10-9-21(29)13-30-22/h4-13,17,32,34H,14-16H2,1-3H3/t17-,27+/m0/s1
• InChIKey: IDWYORSFTSDRFP-CBZJRKILSA-N
• XLogP: 5.12
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The IUPAC name of (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) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one.

What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is C[C@@H](CO)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The InChIKey is IDWYORSFTSDRFP-CBZJRKILSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c1-17(15-32)16-35-27(18-4-7-20(28)8-5-18)24-11-6-19(26(2,3)34)12-23(24)25(33)31(27)14-22-10-9-21(29)13-30-22/h4-13,17,32,34H,14-16H2,1-3H3/t17-,27+/m0/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 515.44 g/mol, XLogP of 5.12, 8 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]-3-[(2S)-3-hydroxy-2-methylpropoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 169490046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).