1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one

C27H40ClN3O3 — CID 125005724

About 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one

1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 125005724) has the molecular formula C27H40ClN3O3 and a molecular weight of 490.09 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one
• PubChem CID: 125005724
• Molecular Formula: C27H40ClN3O3
• Molecular Weight: 490.09 g/mol
• Exact Mass: 489.28
• IUPAC Name: 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one
• SMILES: CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1
• InChI: InChI=1S/C27H40ClN3O3/c1-29-15-17-30(18-16-29)26(33)19-27(21-34-24-10-8-23(28)9-11-24)13-4-14-31(20-27)25(32)12-7-22-5-2-3-6-22/h8-11,22H,2-7,12-21H2,1H3/t27-/m0/s1
• InChIKey: UBFMJTDBVVSWON-MHZLTWQESA-N
• XLogP: 4.46
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.09
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one?

The IUPAC name of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one (CID 125005724) is 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one?

The canonical SMILES for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one is CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1.

What is the InChIKey of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one?

The InChIKey is UBFMJTDBVVSWON-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40ClN3O3/c1-29-15-17-30(18-16-29)26(33)19-27(21-34-24-10-8-23(28)9-11-24)13-4-14-31(20-27)25(32)12-7-22-5-2-3-6-22/h8-11,22H,2-7,12-21H2,1H3/t27-/m0/s1.

What are the key properties of 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one?

1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 490.09 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 125005724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).