N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride

C34H43Cl4N5O3 — CID 162312050

About N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride

N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride (PubChem CID 162312050) has the molecular formula C34H43Cl4N5O3 and a molecular weight of 711.56 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride
• PubChem CID: 162312050
• Molecular Formula: C34H43Cl4N5O3
• Molecular Weight: 711.56 g/mol
• Exact Mass: 709.21
• IUPAC Name: N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C(CC1NCc2ccccc21)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O[C@@H]2CCCNC2)CC1
• InChI: InChI=1S/C34H40ClN5O3.3ClH/c35-26-13-11-24(12-14-26)20-30(38-33(41)21-29-28-8-2-1-6-25(28)22-37-29)34(42)40-18-16-39(17-19-40)31-9-3-4-10-32(31)43-27-7-5-15-36-23-27;;;/h1-4,6,8-14,27,29-30,36-37H,5,7,15-23H2,(H,38,41);3*1H/t27-,29?,30?;;;/m1.../s1
• InChIKey: XEHHZSBZAVMGRA-ILUAGQQQSA-N
• XLogP: 5.35
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride?

The IUPAC name of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride (CID 162312050) is N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride is Cl.Cl.Cl.O=C(CC1NCc2ccccc21)NC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O[C@@H]2CCCNC2)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride?

The InChIKey is XEHHZSBZAVMGRA-ILUAGQQQSA-N. The full InChI is InChI=1S/C34H40ClN5O3.3ClH/c35-26-13-11-24(12-14-26)20-30(38-33(41)21-29-28-8-2-1-6-25(28)22-37-29)34(42)40-18-16-39(17-19-40)31-9-3-4-10-32(31)43-27-7-5-15-36-23-27;;;/h1-4,6,8-14,27,29-30,36-37H,5,7,15-23H2,(H,38,41);3*1H/t27-,29?,30?;;;/m1.../s1.

What are the key properties of N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride?

N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride has a molecular weight of 711.56 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(3R)-piperidin-3-yl]oxyphenyl]piperazin-1-yl]propan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide;trihydrochloride is sourced from PubChem (CID 162312050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).