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

C27H19N3O6 — CID 118982330

IUPAC2-[[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
SMILESN#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c(C(=O)NCC(=O)O)c(=O)n3c45)cc2)c1
InChIInChI=1S/C27H19N3O6/c28-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-36-21-6-2-5-19-24(21)30(20)27(35)23(25(19)33)26(34)29-13-22(31)32/h1-11,20,33H,13-14H2,(H,29,34)(H,31,32)
InChIKeyUUJUREPDADVCHX-UHFFFAOYSA-N
MW481.46 g/mol
LogP3.04
Rot. Bonds5

About 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

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 (PubChem CID 118982330) has the molecular formula C27H19N3O6 and a molecular weight of 481.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID118982330
Molecular FormulaC27H19N3O6
Molecular Weight481.46 g/mol
Exact Mass481.13
IUPAC Name2-[[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
SMILESN#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c(C(=O)NCC(=O)O)c(=O)n3c45)cc2)c1
InChIInChI=1S/C27H19N3O6/c28-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-36-21-6-2-5-19-24(21)30(20)27(35)23(25(19)33)26(34)29-13-22(31)32/h1-11,20,33H,13-14H2,(H,29,34)(H,31,32)
InChIKeyUUJUREPDADVCHX-UHFFFAOYSA-N
XLogP3.04
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
2-[[10-hydroxy-12-oxo-2-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 118982270
N-ethyl-10-hydroxy-2-(4-methylsulfonylphenyl)-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 145049496
2-[[7-cyano-10-hydroxy-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
CID 121246804
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
amino 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 121245285
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
tert-butyl 2-[[6-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate;ethane
CID 145049494
2-[(7-cyano-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]acetic acid
CID 121246781
2-[5-(3-cyanophenyl)-2-oxo-1-pyridinyl]acetic acid
CID 169213986
tert-butyl 2-[[7-cyano-10-hydroxy-12-oxo-2-[4-(trifluoromethyl)phenyl]-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297406
2-[[4-hydroxy-7-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(-c2ccc(C3COc4cccc5c(O)c(C(=O)NCC(=O)O)c(=O)n3c45)cc2)c1.
What is the InChIKey of 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?
The InChIKey is UUJUREPDADVCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O6/c28-12-15-3-1-4-18(11-15)16-7-9-17(10-8-16)20-14-36-21-6-2-5-19-24(21)30(20)27(35)23(25(19)33)26(34)29-13-22(31)32/h1-11,20,33H,13-14H2,(H,29,34)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 481.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118982330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).