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

C22H29N3O3 — CID 95221710

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

1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 95221710) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 95221710
• Molecular Formula: C22H29N3O3
• Molecular Weight: 383.49 g/mol
• Exact Mass: 383.22
• IUPAC Name: 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)Cc3ccoc3)nc2)C1
• InChI: InChI=1S/C22H29N3O3/c1-16(2)11-20(26)19-5-4-9-25(14-19)22(27)18-6-7-21(23-12-18)24(3)13-17-8-10-28-15-17/h6-8,10,12,15-16,19H,4-5,9,11,13-14H2,1-3H3/t19-/m0/s1
• InChIKey: QXLNSCPIDJQTAL-IBGZPJMESA-N
• XLogP: 3.78
• TPSA: 66.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 95221710) is 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N(C)Cc3ccoc3)nc2)C1.

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

The InChIKey is QXLNSCPIDJQTAL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O3/c1-16(2)11-20(26)19-5-4-9-25(14-19)22(27)18-6-7-21(23-12-18)24(3)13-17-8-10-28-15-17/h6-8,10,12,15-16,19H,4-5,9,11,13-14H2,1-3H3/t19-/m0/s1.

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

1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 383.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[6-[furan-3-ylmethyl(methyl)amino]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).