N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide

C29H47ClN6O2 — CID 68637069

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide (PubChem CID 68637069) has the molecular formula C29H47ClN6O2 and a molecular weight of 547.19 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide
• PubChem CID: 68637069
• Molecular Formula: C29H47ClN6O2
• Molecular Weight: 547.19 g/mol
• Exact Mass: 546.34
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide
• SMILES: CC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2CCCN2)CC1)N1CCN(C)CC1
• InChI: InChI=1S/C29H47ClN6O2/c1-22(2)21-36(35-17-15-33(3)16-18-35)26-10-13-34(14-11-26)29(38)27(19-23-6-8-24(30)9-7-23)32-28(37)20-25-5-4-12-31-25/h6-9,22,25-27,31H,4-5,10-21H2,1-3H3,(H,32,37)/t25-,27-/m1/s1
• InChIKey: BLLFWVHYVVIQNU-XNMGPUDCSA-N
• XLogP: 2.62
• TPSA: 71.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.19
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide (CID 68637069) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide is CC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2CCCN2)CC1)N1CCN(C)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide?

The InChIKey is BLLFWVHYVVIQNU-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H47ClN6O2/c1-22(2)21-36(35-17-15-33(3)16-18-35)26-10-13-34(14-11-26)29(38)27(19-23-6-8-24(30)9-7-23)32-28(37)20-25-5-4-12-31-25/h6-9,22,25-27,31H,4-5,10-21H2,1-3H3,(H,32,37)/t25-,27-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide has a molecular weight of 547.19 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[(4-methylpiperazin-1-yl)-(2-methylpropyl)amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(2R)-pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 68637069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).