4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid

C39H30N4O8 — CID 124763890

IUPAC4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1
InChIInChI=1S/C39H30N4O8/c44-33(18-5-10-25(11-6-18)42-35(46)29-20-1-2-21(15-20)30(29)36(42)47)40-27-14-9-24(39(50)51)17-28(27)41-34(45)19-7-12-26(13-8-19)43-37(48)31-22-3-4-23(16-22)32(31)38(43)49/h1-14,17,20-23,29-32H,15-16H2,(H,40,44)(H,41,45)(H,50,51)/t20-,21-,22-,23-,29+,30+,31-,32+/m0/s1
InChIKeyCXRQGUKYOXPLBJ-ZWHOXNFJSA-N
MW682.69 g/mol
LogP4.51
Rot. Bonds7

About 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid

4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid (PubChem CID 124763890) has the molecular formula C39H30N4O8 and a molecular weight of 682.69 g/mol. Its IUPAC name is 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid
PubChem CID124763890
Molecular FormulaC39H30N4O8
Molecular Weight682.69 g/mol
Exact Mass682.21
IUPAC Name4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1
InChIInChI=1S/C39H30N4O8/c44-33(18-5-10-25(11-6-18)42-35(46)29-20-1-2-21(15-20)30(29)36(42)47)40-27-14-9-24(39(50)51)17-28(27)41-34(45)19-7-12-26(13-8-19)43-37(48)31-22-3-4-23(16-22)32(31)38(43)49/h1-14,17,20-23,29-32H,15-16H2,(H,40,44)(H,41,45)(H,50,51)/t20-,21-,22-,23-,29+,30+,31-,32+/m0/s1
InChIKeyCXRQGUKYOXPLBJ-ZWHOXNFJSA-N
XLogP4.51
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.69
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)benzamide
CID 124715550
N-(2-chlorophenyl)-4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7377451
N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176059
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylbenzamide
CID 98272705
N-(3,4-dimethylphenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23306501
N-(2,6-dimethylphenyl)-4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7409758
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-fluorophenyl)benzamide
CID 45270654
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 98120828

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid (CID 124763890) is 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1.
What is the InChIKey of 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid?
The InChIKey is CXRQGUKYOXPLBJ-ZWHOXNFJSA-N. The full InChI is InChI=1S/C39H30N4O8/c44-33(18-5-10-25(11-6-18)42-35(46)29-20-1-2-21(15-20)30(29)36(42)47)40-27-14-9-24(39(50)51)17-28(27)41-34(45)19-7-12-26(13-8-19)43-37(48)31-22-3-4-23(16-22)32(31)38(43)49/h1-14,17,20-23,29-32H,15-16H2,(H,40,44)(H,41,45)(H,50,51)/t20-,21-,22-,23-,29+,30+,31-,32+/m0/s1.
What are the key properties of 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid?
4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid has a molecular weight of 682.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]-3-[[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 124763890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).