(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one

C30H34Cl2N4O3 — CID 135282887

About (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one (PubChem CID 135282887) has the molecular formula C30H34Cl2N4O3 and a molecular weight of 569.53 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one.

Molecular Properties

• Compound Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one
• PubChem CID: 135282887
• Molecular Formula: C30H34Cl2N4O3
• Molecular Weight: 569.53 g/mol
• Exact Mass: 568.20
• IUPAC Name: (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one
• SMILES: CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCN(C)C[C@@H]3C)cc2C(=O)N1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C30H34Cl2N4O3/c1-20-17-34(3)13-14-35(20)19-29(2,38)22-7-12-27-26(15-22)28(37)36(18-25-11-10-24(32)16-33-25)30(27,39-4)21-5-8-23(31)9-6-21/h5-12,15-16,20,38H,13-14,17-19H2,1-4H3/t20-,29?,30+/m0/s1
• InChIKey: OAXQKVNYPRRULT-BUVZGADESA-N
• XLogP: 4.74
• 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	569.53
LogP ≤ 5	4.74
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-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one?

The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one (CID 135282887) is (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one.

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

The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one is CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CN3CCN(C)C[C@@H]3C)cc2C(=O)N1Cc1ccc(Cl)cn1.

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

The InChIKey is OAXQKVNYPRRULT-BUVZGADESA-N. The full InChI is InChI=1S/C30H34Cl2N4O3/c1-20-17-34(3)13-14-35(20)19-29(2,38)22-7-12-27-26(15-22)28(37)36(18-25-11-10-24(32)16-33-25)30(27,39-4)21-5-8-23(31)9-6-21/h5-12,15-16,20,38H,13-14,17-19H2,1-4H3/t20-,29?,30+/m0/s1.

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

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-6-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one has a molecular weight of 569.53 g/mol, XLogP of 4.74, 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-[1-[(2S)-2,4-dimethylpiperazin-1-yl]-2-hydroxypropan-2-yl]-3-methoxyisoindol-1-one is sourced from PubChem (CID 135282887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).