1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C21H27N3O3 — CID 95557038

About 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 95557038) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 95557038
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(NCc3ccoc3)nc2)C1
• InChI: InChI=1S/C21H27N3O3/c1-15(2)10-19(25)18-4-3-8-24(13-18)21(26)17-5-6-20(23-12-17)22-11-16-7-9-27-14-16/h5-7,9,12,14-15,18H,3-4,8,10-11,13H2,1-2H3,(H,22,23)/t18-/m0/s1
• InChIKey: YXYSABZJJZEYMX-SFHVURJKSA-N
• XLogP: 3.75
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 95557038) is 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(NCc3ccoc3)nc2)C1.

What is the InChIKey of 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The InChIKey is YXYSABZJJZEYMX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)10-19(25)18-4-3-8-24(13-18)21(26)17-5-6-20(23-12-17)22-11-16-7-9-27-14-16/h5-7,9,12,14-15,18H,3-4,8,10-11,13H2,1-2H3,(H,22,23)/t18-/m0/s1.

What are the key properties of 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 369.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[6-(furan-3-ylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95557038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).