2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H41ClN4O3 — CID 124959548

About 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124959548) has the molecular formula C27H41ClN4O3 and a molecular weight of 505.10 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 124959548
• Molecular Formula: C27H41ClN4O3
• Molecular Weight: 505.10 g/mol
• Exact Mass: 504.29
• IUPAC Name: 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN(C)C3CCCC3)C2)CC1
• InChI: InChI=1S/C27H41ClN4O3/c1-29-13-15-31(16-14-29)25(33)18-27(21-35-24-10-5-7-22(28)17-24)11-6-12-32(20-27)26(34)19-30(2)23-8-3-4-9-23/h5,7,10,17,23H,3-4,6,8-9,11-16,18-21H2,1-2H3/t27-/m0/s1
• InChIKey: GOBLICSXYRQKJY-MHZLTWQESA-N
• XLogP: 3.37
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.10
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124959548) is 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CN(C)C3CCCC3)C2)CC1.

What is the InChIKey of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is GOBLICSXYRQKJY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H41ClN4O3/c1-29-13-15-31(16-14-29)25(33)18-27(21-35-24-10-5-7-22(28)17-24)11-6-12-32(20-27)26(34)19-30(2)23-8-3-4-9-23/h5,7,10,17,23H,3-4,6,8-9,11-16,18-21H2,1-2H3/t27-/m0/s1.

What are the key properties of 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 505.10 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).