N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

C33H46ClN5O2 — CID 24886260

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (PubChem CID 24886260) has the molecular formula C33H46ClN5O2 and a molecular weight of 580.22 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• PubChem CID: 24886260
• Molecular Formula: C33H46ClN5O2
• Molecular Weight: 580.22 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide
• SMILES: CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1
• InChI: InChI=1S/C33H46ClN5O2/c1-24(2)22-33(12-14-37(3)15-13-33)39-18-16-38(17-19-39)32(41)30(20-25-8-10-27(34)11-9-25)36-31(40)21-29-28-7-5-4-6-26(28)23-35-29/h4-11,24,29-30,35H,12-23H2,1-3H3,(H,36,40)/t29?,30-/m1/s1
• InChIKey: LWBXLZBGWUEHNG-BDCODIICSA-N
• XLogP: 4.26
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.22
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide (CID 24886260) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is CC(C)CC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

The InChIKey is LWBXLZBGWUEHNG-BDCODIICSA-N. The full InChI is InChI=1S/C33H46ClN5O2/c1-24(2)22-33(12-14-37(3)15-13-33)39-18-16-38(17-19-39)32(41)30(20-25-8-10-27(34)11-9-25)36-31(40)21-29-28-7-5-4-6-26(28)23-35-29/h4-11,24,29-30,35H,12-23H2,1-3H3,(H,36,40)/t29?,30-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide has a molecular weight of 580.22 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-methyl-4-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]-2-(2,3-dihydro-1H-isoindol-1-yl)acetamide is sourced from PubChem (CID 24886260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).