16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid

C25H18N2O5 — CID 56639986

IUPAC16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid
SMILESCNc1ccc(C2c3ccccc3C(C(=O)O)=Cc3c2oc2cc(O)ccc2c3=O)cn1
InChIInChI=1S/C25H18N2O5/c1-26-21-9-6-13(12-27-21)22-16-5-3-2-4-15(16)18(25(30)31)11-19-23(29)17-8-7-14(28)10-20(17)32-24(19)22/h2-12,22,28H,1H3,(H,26,27)(H,30,31)
InChIKeyWZKNFDPBQGFTNG-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.05
Rot. Bonds3

About 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid

16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid (PubChem CID 56639986) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid.

Molecular Properties

Compound Name16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid
PubChem CID56639986
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid
SMILESCNc1ccc(C2c3ccccc3C(C(=O)O)=Cc3c2oc2cc(O)ccc2c3=O)cn1
InChIInChI=1S/C25H18N2O5/c1-26-21-9-6-13(12-27-21)22-16-5-3-2-4-15(16)18(25(30)31)11-19-23(29)17-8-7-14(28)10-20(17)32-24(19)22/h2-12,22,28H,1H3,(H,26,27)(H,30,31)
InChIKeyWZKNFDPBQGFTNG-UHFFFAOYSA-N
XLogP4.05
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid with MolForge

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Related Compounds

4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895261
(E)-1-(2,4-dimethoxyphenyl)-3-(pyridin-2-ylamino)prop-2-en-1-one
CID 1893913
2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(4-methylpyridin-2-yl)acetamide
CID 16416416
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-(p-tolyloxy)-4H-chromen-4-one
CID 44414499
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(pyridin-2-ylamino)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888691
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]butylcarbamoyl]benzoic acid
CID 44274569
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[8-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]octylcarbamoyl]benzoic acid
CID 44274583
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]butylcarbamoyl]benzoic acid
CID 44274584
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[8-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]octylcarbamoyl]benzoic acid
CID 44274585
3-(6-(3-(dimethylamino)pyrrolidin-1-yl)pyridin-3-yl)-7-phenoxy-4H-chromen-4-one
CID 44414391
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethylcarbamoyl]benzoic acid
CID 44457674
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[6-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]hexylcarbamoyl]benzoic acid
CID 44457689

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid?
The IUPAC name of 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid (CID 56639986) is 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid.
What is the SMILES notation for 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid?
The canonical SMILES for 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid is CNc1ccc(C2c3ccccc3C(C(=O)O)=Cc3c2oc2cc(O)ccc2c3=O)cn1.
What is the InChIKey of 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid?
The InChIKey is WZKNFDPBQGFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-26-21-9-6-13(12-27-21)22-16-5-3-2-4-15(16)18(25(30)31)11-19-23(29)17-8-7-14(28)10-20(17)32-24(19)22/h2-12,22,28H,1H3,(H,26,27)(H,30,31).
What are the key properties of 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid?
16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-2-[6-(methylamino)-3-pyridinyl]-12-oxo-19-oxatetracyclo[9.8.0.03,8.013,18]nonadeca-1(11),3,5,7,9,13(18),14,16-octaene-9-carboxylic acid is sourced from PubChem (CID 56639986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).