1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea

C20H28N6O3 — CID 155790633

About 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea

1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea (PubChem CID 155790633) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea
• PubChem CID: 155790633
• Molecular Formula: C20H28N6O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.22
• IUPAC Name: 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea
• SMILES: CN(C)C(=O)NCCC(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1
• InChI: InChI=1S/C20H28N6O3/c1-25(2)20(28)21-9-8-19(27)26-11-3-4-15(13-26)14-29-16-5-6-17(22-12-16)18-7-10-23-24-18/h5-7,10,12,15H,3-4,8-9,11,13-14H2,1-2H3,(H,21,28)(H,23,24)/t15-/m1/s1
• InChIKey: NAFPIUYDGDGUFN-OAHLLOKOSA-N
• XLogP: 1.75
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea?

The IUPAC name of 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea (CID 155790633) is 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea?

The canonical SMILES for 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea is CN(C)C(=O)NCCC(=O)N1CCC[C@@H](COc2ccc(-c3ccn[nH]3)nc2)C1.

What is the InChIKey of 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea?

The InChIKey is NAFPIUYDGDGUFN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-25(2)20(28)21-9-8-19(27)26-11-3-4-15(13-26)14-29-16-5-6-17(22-12-16)18-7-10-23-24-18/h5-7,10,12,15H,3-4,8-9,11,13-14H2,1-2H3,(H,21,28)(H,23,24)/t15-/m1/s1.

What are the key properties of 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea?

1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea has a molecular weight of 400.48 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[3-oxo-3-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]propyl]urea is sourced from PubChem (CID 155790633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).