3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid

C25H18N2O4 — CID 156684987

IUPAC3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid
SMILESC#Cc1cc(C(=O)O)cc(N2CC3C(C2)C2C(=O)N(c4cccc(C#C)c4)C(=O)C32)c1
InChIInChI=1S/C25H18N2O4/c1-3-14-6-5-7-17(9-14)27-23(28)21-19-12-26(13-20(19)22(21)24(27)29)18-10-15(4-2)8-16(11-18)25(30)31/h1-2,5-11,19-22H,12-13H2,(H,30,31)
InChIKeyWWESIAKRJXTVKB-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.22
Rot. Bonds3

About 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid

3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid (PubChem CID 156684987) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid
PubChem CID156684987
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC Name3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid
SMILESC#Cc1cc(C(=O)O)cc(N2CC3C(C2)C2C(=O)N(c4cccc(C#C)c4)C(=O)C32)c1
InChIInChI=1S/C25H18N2O4/c1-3-14-6-5-7-17(9-14)27-23(28)21-19-12-26(13-20(19)22(21)24(27)29)18-10-15(4-2)8-16(11-18)25(30)31/h1-2,5-11,19-22H,12-13H2,(H,30,31)
InChIKeyWWESIAKRJXTVKB-UHFFFAOYSA-N
XLogP2.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
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3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid (CID 156684987) is 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid is C#Cc1cc(C(=O)O)cc(N2CC3C(C2)C2C(=O)N(c4cccc(C#C)c4)C(=O)C32)c1.
What is the InChIKey of 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid?
The InChIKey is WWESIAKRJXTVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-3-14-6-5-7-17(9-14)27-23(28)21-19-12-26(13-20(19)22(21)24(27)29)18-10-15(4-2)8-16(11-18)25(30)31/h1-2,5-11,19-22H,12-13H2,(H,30,31).
What are the key properties of 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid?
3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[9-(3-ethynylphenyl)-8,10-dioxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 156684987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).