1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one

C24H28N4O5S — CID 46917714

IUPAC1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one
SMILESCOc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIInChI=1S/C24H28N4O5S/c1-31-22-6-2-15-3-7-23(30)28(24(15)27-22)13-18(29)19-5-4-16(14-33-19)25-11-17-10-21-20(12-26-17)32-8-9-34-21/h2-3,6-7,10,12,16,18-19,25,29H,4-5,8-9,11,13-14H2,1H3/t16-,18+,19+/m1/s1
InChIKeyVDXDZBZKPIQHFA-NEWSRXKRSA-N
MW484.58 g/mol
LogP1.98
Rot. Bonds7

About 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one

1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one (PubChem CID 46917714) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one
PubChem CID46917714
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one
SMILESCOc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIInChI=1S/C24H28N4O5S/c1-31-22-6-2-15-3-7-23(30)28(24(15)27-22)13-18(29)19-5-4-16(14-33-19)25-11-17-10-21-20(12-26-17)32-8-9-34-21/h2-3,6-7,10,12,16,18-19,25,29H,4-5,8-9,11,13-14H2,1H3/t16-,18+,19+/m1/s1
InChIKeyVDXDZBZKPIQHFA-NEWSRXKRSA-N
XLogP1.98
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one (CID 46917714) is 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one is COc1ccc2ccc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1.
What is the InChIKey of 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The InChIKey is VDXDZBZKPIQHFA-NEWSRXKRSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-31-22-6-2-15-3-7-23(30)28(24(15)27-22)13-18(29)19-5-4-16(14-33-19)25-11-17-10-21-20(12-26-17)32-8-9-34-21/h2-3,6-7,10,12,16,18-19,25,29H,4-5,8-9,11,13-14H2,1H3/t16-,18+,19+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one has a molecular weight of 484.58 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 46917714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).