(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

C29H31Cl2N3O4 — CID 142440609

About (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

(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 (PubChem CID 142440609) has the molecular formula C29H31Cl2N3O4 and a molecular weight of 556.49 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142440609
• Molecular Formula: C29H31Cl2N3O4
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.17
• IUPAC Name: (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
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCCC3CO)cc2C(=O)N1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C29H31Cl2N3O4/c1-28(37,18-33-13-3-4-24(33)17-35)20-7-12-26-25(14-20)27(36)34(16-23-11-10-22(31)15-32-23)29(26,38-2)19-5-8-21(30)9-6-19/h5-12,14-15,24,35,37H,3-4,13,16-18H2,1-2H3/t24?,28?,29-/m1/s1
• InChIKey: JFFLEFUMQHMYIZ-DXIQOCIQSA-N
• XLogP: 4.56
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCCC3CO)cc2C(=O)N1Cc1ccc(Cl)cn1.

What is the InChIKey of (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?

The InChIKey is JFFLEFUMQHMYIZ-DXIQOCIQSA-N. The full InChI is InChI=1S/C29H31Cl2N3O4/c1-28(37,18-33-13-3-4-24(33)17-35)20-7-12-26-25(14-20)27(36)34(16-23-11-10-22(31)15-32-23)29(26,38-2)19-5-8-21(30)9-6-19/h5-12,14-15,24,35,37H,3-4,13,16-18H2,1-2H3/t24?,28?,29-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 556.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 142440609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).