(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one

C30H32Cl2N4O3 — CID 137498009

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one (PubChem CID 137498009) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one
• PubChem CID: 137498009
• Molecular Formula: C30H32Cl2N4O3
• Molecular Weight: 567.52 g/mol
• Exact Mass: 566.19
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3C[C@@H]4C[C@H]3CN4C)cc2C(=O)N1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C30H32Cl2N4O3/c1-29(38,18-35-17-24-13-25(35)16-34(24)2)20-6-11-27-26(12-20)28(37)36(15-23-10-9-22(32)14-33-23)30(27,39-3)19-4-7-21(31)8-5-19/h4-12,14,24-25,38H,13,15-18H2,1-3H3/t24-,25-,29?,30+/m0/s1
• InChIKey: PBBNOTCNGPJVQE-GPBNSJJESA-N
• XLogP: 4.49
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one (CID 137498009) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3C[C@@H]4C[C@H]3CN4C)cc2C(=O)N1Cc1ccc(Cl)cn1.

What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one?

The InChIKey is PBBNOTCNGPJVQE-GPBNSJJESA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c1-29(38,18-35-17-24-13-25(35)16-34(24)2)20-6-11-27-26(12-20)28(37)36(15-23-10-9-22(32)14-33-23)30(27,39-3)19-4-7-21(31)8-5-19/h4-12,14,24-25,38H,13,15-18H2,1-3H3/t24-,25-,29?,30+/m0/s1.

What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one?

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[2-hydroxy-1-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one has a molecular weight of 567.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 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-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-2-yl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 137498009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).