6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one

C24H26N4O3S — CID 86296860

IUPAC6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2)N1CC=C(Cc2nccs2)CC1
InChIInChI=1S/C24H26N4O3S/c29-21(28-8-3-17(4-9-28)14-20-25-7-12-32-20)2-1-18-13-19-15-24(5-10-31-11-6-24)23(30)27-22(19)26-16-18/h1-3,7,12-13,16H,4-6,8-11,14-15H2,(H,26,27,30)/b2-1+
InChIKeyVOLQBXQIKNYIOF-OWOJBTEDSA-N
MW450.56 g/mol
LogP3.24
Rot. Bonds4

About 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one

6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one (PubChem CID 86296860) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one
PubChem CID86296860
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2)N1CC=C(Cc2nccs2)CC1
InChIInChI=1S/C24H26N4O3S/c29-21(28-8-3-17(4-9-28)14-20-25-7-12-32-20)2-1-18-13-19-15-24(5-10-31-11-6-24)23(30)27-22(19)26-16-18/h1-3,7,12-13,16H,4-6,8-11,14-15H2,(H,26,27,30)/b2-1+
InChIKeyVOLQBXQIKNYIOF-OWOJBTEDSA-N
XLogP3.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one (CID 86296860) is 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one is O=C(/C=C/c1cnc2c(c1)CC1(CCOCC1)C(=O)N2)N1CC=C(Cc2nccs2)CC1.
What is the InChIKey of 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one?
The InChIKey is VOLQBXQIKNYIOF-OWOJBTEDSA-N. The full InChI is InChI=1S/C24H26N4O3S/c29-21(28-8-3-17(4-9-28)14-20-25-7-12-32-20)2-1-18-13-19-15-24(5-10-31-11-6-24)23(30)27-22(19)26-16-18/h1-3,7,12-13,16H,4-6,8-11,14-15H2,(H,26,27,30)/b2-1+.
What are the key properties of 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one?
6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one has a molecular weight of 450.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-oxane]-2-one is sourced from PubChem (CID 86296860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).