1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one

C23H27N5O5S — CID 66739964

IUPAC1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(nn4)OCCS5)CO3)c2n1
InChIInChI=1S/C23H27N5O5S/c1-31-20-6-2-14-3-7-21(30)28(22(14)25-20)12-17(29)18-5-4-15(13-33-18)24-11-16-10-19-23(27-26-16)32-8-9-34-19/h2-3,6-7,10,15,17-18,24,29H,4-5,8-9,11-13H2,1H3/t15-,17+,18+/m1/s1
InChIKeyFICNHTUCEVQVPY-NJAFHUGGSA-N
MW485.57 g/mol
LogP1.38
Rot. Bonds7

About 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one

1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one (PubChem CID 66739964) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one
PubChem CID66739964
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(nn4)OCCS5)CO3)c2n1
InChIInChI=1S/C23H27N5O5S/c1-31-20-6-2-14-3-7-21(30)28(22(14)25-20)12-17(29)18-5-4-15(13-33-18)24-11-16-10-19-23(27-26-16)32-8-9-34-19/h2-3,6-7,10,15,17-18,24,29H,4-5,8-9,11-13H2,1H3/t15-,17+,18+/m1/s1
InChIKeyFICNHTUCEVQVPY-NJAFHUGGSA-N
XLogP1.38
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one (CID 66739964) is 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-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(nn4)OCCS5)CO3)c2n1.
What is the InChIKey of 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
The InChIKey is FICNHTUCEVQVPY-NJAFHUGGSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-31-20-6-2-14-3-7-21(30)28(22(14)25-20)12-17(29)18-5-4-15(13-33-18)24-11-16-10-19-23(27-26-16)32-8-9-34-19/h2-3,6-7,10,15,17-18,24,29H,4-5,8-9,11-13H2,1H3/t15-,17+,18+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one?
1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one has a molecular weight of 485.57 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S,5R)-5-(6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazin-3-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-7-methoxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 66739964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).