potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide

C26H18KN3O5 — CID 145049515

IUPACpotassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide
SMILESN#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c([N-]CC(=O)O)c(=O)n3c45)cc2)c1.[K+]
InChIInChI=1S/C26H18N3O5.K/c27-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-34-21-6-2-5-19-24(21)29(20)26(33)23(25(19)32)28-13-22(30)31;/h1-11,20H,13-14H2,(H,30,31)(H,32,33);/q-1;+1
InChIKeyUVWDWTUMSZGNCW-UHFFFAOYSA-N
MW491.54 g/mol
LogP1.32
Rot. Bonds5

About potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide

potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide (PubChem CID 145049515) has the molecular formula C26H18KN3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide.

Molecular Properties

Compound Namepotassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide
PubChem CID145049515
Molecular FormulaC26H18KN3O5
Molecular Weight491.54 g/mol
Exact Mass491.09
IUPAC Namepotassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide
SMILESN#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c([N-]CC(=O)O)c(=O)n3c45)cc2)c1.[K+]
InChIInChI=1S/C26H18N3O5.K/c27-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-34-21-6-2-5-19-24(21)29(20)26(33)23(25(19)32)28-13-22(30)31;/h1-11,20H,13-14H2,(H,30,31)(H,32,33);/q-1;+1
InChIKeyUVWDWTUMSZGNCW-UHFFFAOYSA-N
XLogP1.32
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide with MolForge

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Related Compounds

2-[[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 118982330
2-[5-(3-cyanophenyl)-2-oxo-1-pyridinyl]acetic acid
CID 169213986
2-[4-(3-cyanophenyl)phenyl]-N,N-dimethylacetamide
CID 72893749
3-[4-[(3-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
CID 71142060
2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111792
4-(3-cyanophenyl)-N-(oxan-4-yl)benzamide
CID 119070352
4-(3-cyanophenyl)-N-(dicyclopropylmethyl)-N-methylbenzamide
CID 119061327
3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
3-[4-[2-(2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]phenyl]benzonitrile
CID 67528824
3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 157425001
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305

Frequently Asked Questions

What is the IUPAC name of potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide?
The IUPAC name of potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide (CID 145049515) is potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide.
What is the SMILES notation for potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide?
The canonical SMILES for potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide is N#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c([N-]CC(=O)O)c(=O)n3c45)cc2)c1.[K+].
What is the InChIKey of potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide?
The InChIKey is UVWDWTUMSZGNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N3O5.K/c27-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-34-21-6-2-5-19-24(21)29(20)26(33)23(25(19)32)28-13-22(30)31;/h1-11,20H,13-14H2,(H,30,31)(H,32,33);/q-1;+1.
What are the key properties of potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide?
potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide has a molecular weight of 491.54 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium carboxymethyl-[2-[4-(3-cyanophenyl)phenyl]-10-hydroxy-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraen-11-yl]azanide is sourced from PubChem (CID 145049515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).