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

C16H13N3O5 — CID 121246781

IUPAC2-[(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
SMILESN#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCC2
InChIInChI=1S/C16H13N3O5/c17-6-8-4-9-2-1-3-19-13(9)10(5-8)14(22)12(16(19)24)15(23)18-7-11(20)21/h4-5,22H,1-3,7H2,(H,18,23)(H,20,21)
InChIKeyZMHLYIXKPRYLPB-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.34
Rot. Bonds3

About 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

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 (PubChem CID 121246781) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID121246781
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name2-[(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
SMILESN#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCC2
InChIInChI=1S/C16H13N3O5/c17-6-8-4-9-2-1-3-19-13(9)10(5-8)14(22)12(16(19)24)15(23)18-7-11(20)21/h4-5,22H,1-3,7H2,(H,18,23)(H,20,21)
InChIKeyZMHLYIXKPRYLPB-UHFFFAOYSA-N
XLogP0.34
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
N-benzyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54678191
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
tert-butyl 2-[[7-cyano-4-hydroxy-2-oxo-11-[6-(trifluoromethyl)-3-pyridinyl]-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl]amino]acetate
CID 130297291
2-[(10-hydroxy-7-isocyano-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl)amino]acetic acid
CID 140806580
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium
CID 54708192
tert-butyl 2-[[7-cyano-10-hydroxy-4-methyl-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 121246808
ethyl-[2-[(4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl]azanium chloride
CID 54741233
4-hydroxy-2-oxo-N'-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbohydrazide
CID 54683849
7-butyl-4-hydroxy-2-oxo-N-pyridin-4-yl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54729761
N-butan-2-yl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54676416
N-(2-aminoethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 54682373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CCC2.
What is the InChIKey of 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?
The InChIKey is ZMHLYIXKPRYLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c17-6-8-4-9-2-1-3-19-13(9)10(5-8)14(22)12(16(19)24)15(23)18-7-11(20)21/h4-5,22H,1-3,7H2,(H,18,23)(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 327.30 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121246781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).