ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

C20H20ClN3O3 — CID 164840475

IUPACethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESC=Cc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(CC(=O)OCC)c12
InChIInChI=1S/C20H20ClN3O3/c1-5-12-15(21)9-7-13-18(12)24(11-17(25)27-6-2)20-14(19(13)26)8-10-16(22-20)23(3)4/h5,7-10H,1,6,11H2,2-4H3
InChIKeyLKKNUYABTXEBFD-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (PubChem CID 164840475) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
PubChem CID164840475
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Nameethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESC=Cc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(CC(=O)OCC)c12
InChIInChI=1S/C20H20ClN3O3/c1-5-12-15(21)9-7-13-18(12)24(11-17(25)27-6-2)20-14(19(13)26)8-10-16(22-20)23(3)4/h5,7-10H,1,6,11H2,2-4H3
InChIKeyLKKNUYABTXEBFD-UHFFFAOYSA-N
XLogP3.48
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate with MolForge

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Related Compounds

ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155287632
ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840519
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
CID 164822559
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 167655107
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyridin-2-ylacridin-10-yl]acetate
CID 155297735
disodium;1-butylimidazole;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;ethyl 2-(2,8-dichloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetate;hydroxide
CID 167645295
disodium;1-butyl-2-methylimidazole;2-[8-chloro-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate;2-[8-chloro-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;ethyl 2-(2,8-dichloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetate;methane;hydroxide
CID 167652336
ethyl 2-(3-chloro-9-oxo-4-pyridin-3-ylacridin-10-yl)acetate
CID 138658390
2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155300811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The IUPAC name of ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (CID 164840475) is ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is C=Cc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(CC(=O)OCC)c12.
What is the InChIKey of ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The InChIKey is LKKNUYABTXEBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-5-12-15(21)9-7-13-18(12)24(11-17(25)27-6-2)20-14(19(13)26)8-10-16(22-20)23(3)4/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate has a molecular weight of 385.85 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is sourced from PubChem (CID 164840475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).