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

C28H26N4O4S — CID 154407618

IUPAC6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1cccnc1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2
InChIInChI=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)
InChIKeyPDODMHAORNLJEU-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.15
Rot. Bonds6

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 Name6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
PubChem CID154407618
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
SMILESCOc1cccnc1CNc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1O2
InChIInChI=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)
InChIKeyPDODMHAORNLJEU-UHFFFAOYSA-N
XLogP5.15
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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).