1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone

C25H31ClN4O3 — CID 58284652

About 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone

1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 58284652) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone
• PubChem CID: 58284652
• Molecular Formula: C25H31ClN4O3
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.21
• IUPAC Name: 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone
• SMILES: CC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)C1
• InChI: InChI=1S/C25H31ClN4O3/c1-17(31)30-9-3-4-19(16-30)24(32)13-20-12-21(22(26)15-27-20)23-5-2-6-25(29-23)28-14-18-7-10-33-11-8-18/h2,5-6,12,15,18-19H,3-4,7-11,13-14,16H2,1H3,(H,28,29)/t19-/m0/s1
• InChIKey: ZXZZADAFILPQFI-IBGZPJMESA-N
• XLogP: 4.01
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone?

The IUPAC name of 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone (CID 58284652) is 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone is CC(=O)N1CCC[C@H](C(=O)Cc2cc(-c3cccc(NCC4CCOCC4)n3)c(Cl)cn2)C1.

What is the InChIKey of 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone?

The InChIKey is ZXZZADAFILPQFI-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-17(31)30-9-3-4-19(16-30)24(32)13-20-12-21(22(26)15-27-20)23-5-2-6-25(29-23)28-14-18-7-10-33-11-8-18/h2,5-6,12,15,18-19H,3-4,7-11,13-14,16H2,1H3,(H,28,29)/t19-/m0/s1.

What are the key properties of 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone?

1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 471.00 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-acetylpiperidin-3-yl]-2-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58284652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).