6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C28H26N4O4S — CID 154407618

About 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 154407618) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 154407618
• Molecular Formula: C28H26N4O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.17
• IUPAC Name: 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: COc1cccnc1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2
• InChI: InChI=1S/C28H26N4O4S/c1-34-23-5-3-9-29-22(23)17-30-18-7-8-24-26(14-18)37-25-6-2-4-20(28(25)36-24)21-15-19(16-27(33)31-21)32-10-12-35-13-11-32/h2-9,14-16,30H,10-13,17H2,1H3,(H,31,33)
• InChIKey: PDODMHAORNLJEU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 154407618) is 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is COc1cccnc1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2.

What is the InChIKey of 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is PDODMHAORNLJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-34-23-5-3-9-29-22(23)17-30-18-7-8-24-26(14-18)37-25-6-2-4-20(28(25)36-24)21-15-19(16-27(33)31-21)32-10-12-35-13-11-32/h2-9,14-16,30H,10-13,17H2,1H3,(H,31,33).

What are the key properties of 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 514.61 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 154407618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).