2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid

C26H20N2O4 — CID 98320459

IUPAC2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
SMILESCc1cccc2c(C(=O)O)cc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)nc12
InChIInChI=1S/C26H20N2O4/c1-13-3-2-4-18-19(26(31)32)12-20(27-23(13)18)14-7-9-17(10-8-14)28-24(29)21-15-5-6-16(11-15)22(21)25(28)30/h2-10,12,15-16,21-22H,11H2,1H3,(H,31,32)/t15-,16-,21-,22+/m0/s1
InChIKeyNKZAVDVEBHHMJW-WWLNLUSPSA-N
MW424.46 g/mol
LogP4.22
Rot. Bonds3

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

2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid (PubChem CID 98320459) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
PubChem CID98320459
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid
SMILESCc1cccc2c(C(=O)O)cc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)nc12
InChIInChI=1S/C26H20N2O4/c1-13-3-2-4-18-19(26(31)32)12-20(27-23(13)18)14-7-9-17(10-8-14)28-24(29)21-15-5-6-16(11-15)22(21)25(28)30/h2-10,12,15-16,21-22H,11H2,1H3,(H,31,32)/t15-,16-,21-,22+/m0/s1
InChIKeyNKZAVDVEBHHMJW-WWLNLUSPSA-N
XLogP4.22
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylic acid
CID 3322636
(1-oxo-1-phenylpentan-2-yl) 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4564884
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4064710
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4150674
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
CID 3664541
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3353986
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4142369
[2-oxo-2-(4-phenylphenyl)ethyl] 8-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4161701
(1R,2R,6R,7R)-4-[4-[6-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717783
(1R,2R,6S,7R)-4-[4-[6-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99662502
(1-oxo-1-phenylbutan-2-yl) 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3441654
2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
CID 124537261

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid (CID 98320459) is 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid is Cc1cccc2c(C(=O)O)cc(-c3ccc(N4C(=O)[C@@H]5[C@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)nc12.
What is the InChIKey of 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid?
The InChIKey is NKZAVDVEBHHMJW-WWLNLUSPSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-13-3-2-4-18-19(26(31)32)12-20(27-23(13)18)14-7-9-17(10-8-14)28-24(29)21-15-5-6-16(11-15)22(21)25(28)30/h2-10,12,15-16,21-22H,11H2,1H3,(H,31,32)/t15-,16-,21-,22+/m0/s1.
What are the key properties of 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid?
2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-8-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 98320459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).