sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione

C50H50Br3ClN5NaO12 — CID 158594715

IUPACsodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione
SMILESC.CC[O-].COc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.COc1ccc(C(=O)CC(C)=O)cc1.COc1ccc(C(=O)Cc2ncc(Br)cc2C(=O)O)cc1.N.O=C(O)c1cc(Br)cnc1Cl.[Na+]
InChIInChI=1S/C15H11BrN2O2.C15H12BrNO4.C11H12O3.C6H3BrClNO2.C2H5O.CH4.H3N.Na/c1-20-11-4-2-9(3-5-11)13-7-14-12(15(19)18-13)6-10(16)8-17-14;1-21-11-4-2-9(3-5-11)14(18)7-13-12(15(19)20)6-10(16)8-17-13;1-8(12)7-11(13)9-3-5-10(14-2)6-4-9;7-3-1-4(6(10)11)5(8)9-2-3;1-2-3;;;/h2-8H,1H3,(H,18,19);2-6,8H,7H2,1H3,(H,19,20);3-6H,7H2,1-2H3;1-2H,(H,10,11);2H2,1H3;1H4;1H3;/q;;;;-1;;;+1
InChIKeyBCBLQBMFOHCKRF-UHFFFAOYSA-N
MW1211.13 g/mol
LogP7.56
Rot. Bonds12

About sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione

sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione (PubChem CID 158594715) has the molecular formula C50H50Br3ClN5NaO12 and a molecular weight of 1211.13 g/mol. Its IUPAC name is sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Namesodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione
PubChem CID158594715
Molecular FormulaC50H50Br3ClN5NaO12
Molecular Weight1211.13 g/mol
Exact Mass1207.06
IUPAC Namesodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione
SMILESC.CC[O-].COc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.COc1ccc(C(=O)CC(C)=O)cc1.COc1ccc(C(=O)Cc2ncc(Br)cc2C(=O)O)cc1.N.O=C(O)c1cc(Br)cnc1Cl.[Na+]
InChIInChI=1S/C15H11BrN2O2.C15H12BrNO4.C11H12O3.C6H3BrClNO2.C2H5O.CH4.H3N.Na/c1-20-11-4-2-9(3-5-11)13-7-14-12(15(19)18-13)6-10(16)8-17-14;1-21-11-4-2-9(3-5-11)14(18)7-13-12(15(19)20)6-10(16)8-17-13;1-8(12)7-11(13)9-3-5-10(14-2)6-4-9;7-3-1-4(6(10)11)5(8)9-2-3;1-2-3;;;/h2-8H,1H3,(H,18,19);2-6,8H,7H2,1H3,(H,19,20);3-6H,7H2,1-2H3;1-2H,(H,10,11);2H2,1H3;1H4;1H3;/q;;;;-1;;;+1
InChIKeyBCBLQBMFOHCKRF-UHFFFAOYSA-N
XLogP7.56
TPSA283.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.13
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione?
The IUPAC name of sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione (CID 158594715) is sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione.
What is the SMILES notation for sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione?
The canonical SMILES for sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione is C.CC[O-].COc1ccc(-c2cc3ncc(Br)cc3c(=O)[nH]2)cc1.COc1ccc(C(=O)CC(C)=O)cc1.COc1ccc(C(=O)Cc2ncc(Br)cc2C(=O)O)cc1.N.O=C(O)c1cc(Br)cnc1Cl.[Na+].
What is the InChIKey of sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione?
The InChIKey is BCBLQBMFOHCKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2.C15H12BrNO4.C11H12O3.C6H3BrClNO2.C2H5O.CH4.H3N.Na/c1-20-11-4-2-9(3-5-11)13-7-14-12(15(19)18-13)6-10(16)8-17-14;1-21-11-4-2-9(3-5-11)14(18)7-13-12(15(19)20)6-10(16)8-17-13;1-8(12)7-11(13)9-3-5-10(14-2)6-4-9;7-3-1-4(6(10)11)5(8)9-2-3;1-2-3;;;/h2-8H,1H3,(H,18,19);2-6,8H,7H2,1H3,(H,19,20);3-6H,7H2,1-2H3;1-2H,(H,10,11);2H2,1H3;1H4;1H3;/q;;;;-1;;;+1.
What are the key properties of sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione?
sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione has a molecular weight of 1211.13 g/mol, XLogP of 7.56, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;5-bromo-2-chloropyridine-3-carboxylic acid;3-bromo-7-(4-methoxyphenyl)-6H-1,6-naphthyridin-5-one;5-bromo-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridine-3-carboxylic acid;ethanolate;methane;1-(4-methoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 158594715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).