1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone

C29H32FN3O5 — CID 158198273

About 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone

1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone (PubChem CID 158198273) has the molecular formula C29H32FN3O5 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone
• PubChem CID: 158198273
• Molecular Formula: C29H32FN3O5
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone
• SMILES: COC(O)C1CCN(C(=O)COc2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)CC1
• InChI: InChI=1S/C29H32FN3O5/c1-37-29(36)19-8-11-33(12-9-19)28(35)18-38-24-4-2-3-20(13-24)25-14-22(5-6-23(25)16-31)27(34)15-21-7-10-32-17-26(21)30/h2-7,10,13-14,17,19,29,36H,8-9,11-12,15-16,18,31H2,1H3
• InChIKey: GAPLEMUOKMIRLS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone?

The IUPAC name of 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone (CID 158198273) is 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone.

What is the SMILES notation for 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone?

The canonical SMILES for 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone is COC(O)C1CCN(C(=O)COc2cccc(-c3cc(C(=O)Cc4ccncc4F)ccc3CN)c2)CC1.

What is the InChIKey of 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone?

The InChIKey is GAPLEMUOKMIRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-37-29(36)19-8-11-33(12-9-19)28(35)18-38-24-4-2-3-20(13-24)25-14-22(5-6-23(25)16-31)27(34)15-21-7-10-32-17-26(21)30/h2-7,10,13-14,17,19,29,36H,8-9,11-12,15-16,18,31H2,1H3.

What are the key properties of 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone?

1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone has a molecular weight of 521.59 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)-3-[3-[2-[4-[hydroxy(methoxy)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]phenyl]-2-(3-fluoro-4-pyridinyl)ethanone is sourced from PubChem (CID 158198273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).