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

C26H36ClN5O3 — CID 125025371

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

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 125025371) has the molecular formula C26H36ClN5O3 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• PubChem CID: 125025371
• Molecular Formula: C26H36ClN5O3
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.25
• IUPAC Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• SMILES: CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCc3cnn(C)c3)C2)CC1
• InChI: InChI=1S/C26H36ClN5O3/c1-29-11-13-31(14-12-29)25(34)16-26(20-35-23-6-3-5-22(27)15-23)9-4-10-32(19-26)24(33)8-7-21-17-28-30(2)18-21/h3,5-6,15,17-18H,4,7-14,16,19-20H2,1-2H3/t26-/m0/s1
• InChIKey: ZMFJBHMMLOBVCC-SANMLTNESA-N
• XLogP: 2.86
• TPSA: 70.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 125025371) is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

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

The canonical SMILES for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CN1CCN(C(=O)C[C@@]2(COc3cccc(Cl)c3)CCCN(C(=O)CCc3cnn(C)c3)C2)CC1.

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

The InChIKey is ZMFJBHMMLOBVCC-SANMLTNESA-N. The full InChI is InChI=1S/C26H36ClN5O3/c1-29-11-13-31(14-12-29)25(34)16-26(20-35-23-6-3-5-22(27)15-23)9-4-10-32(19-26)24(33)8-7-21-17-28-30(2)18-21/h3,5-6,15,17-18H,4,7-14,16,19-20H2,1-2H3/t26-/m0/s1.

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

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 502.06 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 125025371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).