8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid

C23H21NO4 — CID 157066560

IUPAC8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid
SMILESO=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H21NO4/c25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24/h1-4,6-8,10H,5,9,11,14-16H2,(H,27,28)
InChIKeyJAFBTORFBSNZFI-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.54
Rot. Bonds7

About 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid

8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid (PubChem CID 157066560) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid.

Molecular Properties

Compound Name8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid
PubChem CID157066560
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid
SMILESO=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C23H21NO4/c25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24/h1-4,6-8,10H,5,9,11,14-16H2,(H,27,28)
InChIKeyJAFBTORFBSNZFI-UHFFFAOYSA-N
XLogP3.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid with MolForge

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Related Compounds

1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)icosane-1,5-dione
CID 159766969
4-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)butan-1-one;3,3,3-trifluoropropanoic acid
CID 167530650
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)heptane-1,6-dione;phosphorosomethane
CID 162128892
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-methylhexan-1-one
CID 118442173
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide;molecular hydrogen
CID 176713227
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167312854
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-8,8,8-trifluorooctane-1,7-dione
CID 161424521
1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-7-[2-[2-(ethylideneamino)ethoxy]ethoxy]heptane-1,5-dione
CID 158846300
[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
CID 154933986
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
CID 165008569
CID 165008569

Frequently Asked Questions

What is the IUPAC name of 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid?
The IUPAC name of 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid (CID 157066560) is 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid.
What is the SMILES notation for 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid?
The canonical SMILES for 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid is O=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid?
The InChIKey is JAFBTORFBSNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24/h1-4,6-8,10H,5,9,11,14-16H2,(H,27,28).
What are the key properties of 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid?
8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid has a molecular weight of 375.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,8-dioxooctanoic acid is sourced from PubChem (CID 157066560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).