6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C17H21N3O4 — CID 75971275

IUPAC6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOCCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C17H21N3O4/c1-23-6-7-24-14-10-20(11-14)16(22)5-2-12-8-13-3-4-15(21)19-17(13)18-9-12/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3,(H,18,19,21)
InChIKeyDBMPIBPKEXOMQH-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.85
Rot. Bonds6

About 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 75971275) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID75971275
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOCCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1
InChIInChI=1S/C17H21N3O4/c1-23-6-7-24-14-10-20(11-14)16(22)5-2-12-8-13-3-4-15(21)19-17(13)18-9-12/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3,(H,18,19,21)
InChIKeyDBMPIBPKEXOMQH-UHFFFAOYSA-N
XLogP0.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[3-(3-ethoxypropoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154795
6-[(E)-3-[3-[(E)-but-2-enoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 52950707
6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154671
6-[(E)-3-(5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262311
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262308
6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154600
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[(E)-3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118318673
6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123240353
6-[(E)-3-oxo-3-[3-(1-pyrimidin-2-ylpropan-2-ylideneamino)oxyazetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 140598948
6-[(E)-3-[(3aS,6aR)-2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262319

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 75971275) is 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COCCOC1CN(C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)C1.
What is the InChIKey of 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is DBMPIBPKEXOMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-23-6-7-24-14-10-20(11-14)16(22)5-2-12-8-13-3-4-15(21)19-17(13)18-9-12/h2,5,8-9,14H,3-4,6-7,10-11H2,1H3,(H,18,19,21).
What are the key properties of 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 331.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 75971275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).