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

C26H18N2O8 — CID 2837503

IUPAC3-[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
SMILESO=C(O)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)O)c3)C(=O)C42)c1
InChIInChI=1S/C26H18N2O8/c29-21-17-15-7-8-16(18(17)22(30)27(21)13-5-1-3-11(9-13)25(33)34)20-19(15)23(31)28(24(20)32)14-6-2-4-12(10-14)26(35)36/h1-10,15-20H,(H,33,34)(H,35,36)
InChIKeyASCQVDXTCFAZGQ-UHFFFAOYSA-N
MW486.44 g/mol
LogP1.81
Rot. Bonds4

About 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

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 (PubChem CID 2837503) has the molecular formula C26H18N2O8 and a molecular weight of 486.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID2837503
Molecular FormulaC26H18N2O8
Molecular Weight486.44 g/mol
Exact Mass486.11
IUPAC Name3-[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
SMILESO=C(O)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)O)c3)C(=O)C42)c1
InChIInChI=1S/C26H18N2O8/c29-21-17-15-7-8-16(18(17)22(30)27(21)13-5-1-3-11(9-13)25(33)34)20-19(15)23(31)28(24(20)32)14-6-2-4-12(10-14)26(35)36/h1-10,15-20H,(H,33,34)(H,35,36)
InChIKeyASCQVDXTCFAZGQ-UHFFFAOYSA-N
XLogP1.81
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,10-bis(3-benzoylphenyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 3884428
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 98070646
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 6542854
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
CID 98198582
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
(1S,2S,6R,7R,8R,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2257991
(1R,2S,6S,7R,8S,10S)-4-(3-acetylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98069349
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185
(1R,2S,6R,7R,8S,10S)-4-[3-(azepane-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98278112
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 2837503) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cccc(N2C(=O)C3C4C=CC(C3C2=O)C2C(=O)N(c3cccc(C(=O)O)c3)C(=O)C42)c1.
What is the InChIKey of 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?
The InChIKey is ASCQVDXTCFAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O8/c29-21-17-15-7-8-16(18(17)22(30)27(21)13-5-1-3-11(9-13)25(33)34)20-19(15)23(31)28(24(20)32)14-6-2-4-12(10-14)26(35)36/h1-10,15-20H,(H,33,34)(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 486.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2837503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).