(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride

C28H34Cl3N3O2 — CID 70113899

About (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride

(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride (PubChem CID 70113899) has the molecular formula C28H34Cl3N3O2 and a molecular weight of 550.96 g/mol. Its IUPAC name is (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride
• PubChem CID: 70113899
• Molecular Formula: C28H34Cl3N3O2
• Molecular Weight: 550.96 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride
• SMILES: CN1C(=O)c2ccccc2[C@H]1[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1.Cl
• InChI: InChI=1S/C28H33Cl2N3O2.ClH/c1-31-27(22-6-2-3-7-23(22)28(31)35)21(19-9-10-24(29)25(30)18-19)13-17-32-15-11-20(12-16-32)33-14-5-4-8-26(33)34;/h2-3,6-7,9-10,18,20-21,27H,4-5,8,11-17H2,1H3;1H/t21-,27+;/m0./s1
• InChIKey: HZISJRLYFBXHPD-BFSXKHHNSA-N
• XLogP: 6.19
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.96
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride?

The IUPAC name of (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride (CID 70113899) is (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride.

What is the SMILES notation for (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride?

The canonical SMILES for (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride is CN1C(=O)c2ccccc2[C@H]1[C@@H](CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1.Cl.

What is the InChIKey of (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride?

The InChIKey is HZISJRLYFBXHPD-BFSXKHHNSA-N. The full InChI is InChI=1S/C28H33Cl2N3O2.ClH/c1-31-27(22-6-2-3-7-23(22)28(31)35)21(19-9-10-24(29)25(30)18-19)13-17-32-15-11-20(12-16-32)33-14-5-4-8-26(33)34;/h2-3,6-7,9-10,18,20-21,27H,4-5,8,11-17H2,1H3;1H/t21-,27+;/m0./s1.

What are the key properties of (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride?

(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride has a molecular weight of 550.96 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]propyl]-2-methyl-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 70113899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).