2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol

C29H33Cl2N3O3 — CID 137498065

About 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol

2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 137498065) has the molecular formula C29H33Cl2N3O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
• PubChem CID: 137498065
• Molecular Formula: C29H33Cl2N3O3
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCC[C@H]3CO)cc2CN1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C29H33Cl2N3O3/c1-28(36,19-33-13-3-4-26(33)18-35)22-7-12-27-20(14-22)16-34(17-25-11-10-24(31)15-32-25)29(27,37-2)21-5-8-23(30)9-6-21/h5-12,14-15,26,35-36H,3-4,13,16-19H2,1-2H3/t26-,28?,29+/m0/s1
• InChIKey: FOUJVVDYWIDXOF-ZMBKIAOZSA-N
• XLogP: 4.92
• TPSA: 69.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?

The IUPAC name of 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol (CID 137498065) is 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol.

What is the SMILES notation for 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?

The canonical SMILES for 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCC[C@H]3CO)cc2CN1Cc1ccc(Cl)cn1.

What is the InChIKey of 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?

The InChIKey is FOUJVVDYWIDXOF-ZMBKIAOZSA-N. The full InChI is InChI=1S/C29H33Cl2N3O3/c1-28(36,19-33-13-3-4-26(33)18-35)22-7-12-27-20(14-22)16-34(17-25-11-10-24(31)15-32-25)29(27,37-2)21-5-8-23(30)9-6-21/h5-12,14-15,26,35-36H,3-4,13,16-19H2,1-2H3/t26-,28?,29+/m0/s1.

What are the key properties of 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol?

2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 542.51 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-1-methoxy-3H-isoindol-5-yl]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 137498065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).