dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate

C17H16ClN3O4 — CID 166547286

IUPACdimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnc(N2CCC2)c2cnc(Cl)cc12)C(=O)OC
InChIInChI=1S/C17H16ClN3O4/c1-24-16(22)12(17(23)25-2)6-10-8-20-15(21-4-3-5-21)13-9-19-14(18)7-11(10)13/h6-9H,3-5H2,1-2H3
InChIKeyABWCTUUDFPFILU-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.22
Rot. Bonds4

About dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate

dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate (PubChem CID 166547286) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate
PubChem CID166547286
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Namedimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnc(N2CCC2)c2cnc(Cl)cc12)C(=O)OC
InChIInChI=1S/C17H16ClN3O4/c1-24-16(22)12(17(23)25-2)6-10-8-20-15(21-4-3-5-21)13-9-19-14(18)7-11(10)13/h6-9H,3-5H2,1-2H3
InChIKeyABWCTUUDFPFILU-UHFFFAOYSA-N
XLogP2.22
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate with MolForge

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Related Compounds

dimethyl 2-[[6-chloro-1-[(2R)-2-methylazetidin-1-yl]-2,7-naphthyridin-4-yl]methylidene]propanedioate;tetrachlorotitanium
CID 175839551
6-chloro-4-propan-2-yl-1-pyrrolidin-1-yl-2,7-naphthyridine
CID 166546752
1-(azetidin-1-yl)-6-chloro-4-propan-2-yl-2,7-naphthyridine;N,N-dimethylmethanamine
CID 166547202
3-[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]butanenitrile
CID 166546799
1-(azetidin-1-yl)-6-chloro-4-(2,3-dihydrofuran-4-yl)-2,7-naphthyridine
CID 166546558
methyl 1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)azetidine-2-carboxylate
CID 175554513
methyl 2-[(5-methyl-6-piperidin-1-yl-3-pyridinyl)amino]-2-oxoacetate
CID 141147647
6-chloro-4-piperidin-1-ylpyridine-3-carbaldehyde
CID 115034801
dimethyl 2-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]propanedioate
CID 126053971
1-(6-chloro-4-propan-2-yl-2,7-naphthyridin-1-yl)-N-methylazetidin-3-amine
CID 175554443
methyl 1-(azepan-1-yl)isoquinoline-4-carboxylate
CID 15998604
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
CID 170188116

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate (CID 166547286) is dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate is COC(=O)C(=Cc1cnc(N2CCC2)c2cnc(Cl)cc12)C(=O)OC.
What is the InChIKey of dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate?
The InChIKey is ABWCTUUDFPFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-24-16(22)12(17(23)25-2)6-10-8-20-15(21-4-3-5-21)13-9-19-14(18)7-11(10)13/h6-9H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate?
dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate has a molecular weight of 361.79 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-(azetidin-1-yl)-6-chloro-2,7-naphthyridin-4-yl]methylidene]propanedioate is sourced from PubChem (CID 166547286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).