1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

C26H35ClN4O4 — CID 125001079

About 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (PubChem CID 125001079) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• PubChem CID: 125001079
• Molecular Formula: C26H35ClN4O4
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.23
• IUPAC Name: 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
• SMILES: Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1
• InChI: InChI=1S/C26H35ClN4O4/c1-19-23(20(2)29-28-19)7-8-24(32)31-10-4-9-26(17-31,16-25(33)30-11-13-34-14-12-30)18-35-22-6-3-5-21(27)15-22/h3,5-6,15H,4,7-14,16-18H2,1-2H3,(H,28,29)/t26-/m0/s1
• InChIKey: SAGRELCIERAUDN-SANMLTNESA-N
• XLogP: 3.55
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one (CID 125001079) is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The canonical SMILES for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)C1.

What is the InChIKey of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

The InChIKey is SAGRELCIERAUDN-SANMLTNESA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-19-23(20(2)29-28-19)7-8-24(32)31-10-4-9-26(17-31,16-25(33)30-11-13-34-14-12-30)18-35-22-6-3-5-21(27)15-22/h3,5-6,15H,4,7-14,16-18H2,1-2H3,(H,28,29)/t26-/m0/s1.

What are the key properties of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one?

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one has a molecular weight of 503.04 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one is sourced from PubChem (CID 125001079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).