3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one

C22H31N5O3 — CID 130360188

About 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one

3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one (PubChem CID 130360188) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
• PubChem CID: 130360188
• Molecular Formula: C22H31N5O3
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.24
• IUPAC Name: 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one
• SMILES: NCCC(=O)N1CCC[C@@H](COc2ccc(-c3ccnn3C3CCCCO3)nc2)C1
• InChI: InChI=1S/C22H31N5O3/c23-10-8-21(28)26-12-3-4-17(15-26)16-30-18-6-7-19(24-14-18)20-9-11-25-27(20)22-5-1-2-13-29-22/h6-7,9,11,14,17,22H,1-5,8,10,12-13,15-16,23H2/t17-,22?/m1/s1
• InChIKey: CRFPKVINNCJVTA-PLEWWHCXSA-N
• XLogP: 2.61
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one (CID 130360188) is 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one is NCCC(=O)N1CCC[C@@H](COc2ccc(-c3ccnn3C3CCCCO3)nc2)C1.

What is the InChIKey of 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?

The InChIKey is CRFPKVINNCJVTA-PLEWWHCXSA-N. The full InChI is InChI=1S/C22H31N5O3/c23-10-8-21(28)26-12-3-4-17(15-26)16-30-18-6-7-19(24-14-18)20-9-11-25-27(20)22-5-1-2-13-29-22/h6-7,9,11,14,17,22H,1-5,8,10,12-13,15-16,23H2/t17-,22?/m1/s1.

What are the key properties of 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one?

3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(3R)-3-[[6-[2-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]oxymethyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 130360188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).