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

C26H19ClN2O4 — CID 3322636

IUPAC7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylic acid
SMILESCc1c(Cl)ccc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
InChIInChI=1S/C26H19ClN2O4/c1-12-19(27)9-8-17-18(26(32)33)11-20(28-23(12)17)13-4-6-16(7-5-13)29-24(30)21-14-2-3-15(10-14)22(21)25(29)31/h2-9,11,14-15,21-22H,10H2,1H3,(H,32,33)
InChIKeyGELFDROQUFWAHX-UHFFFAOYSA-N
MW458.90 g/mol
LogP4.87
Rot. Bonds3

About 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

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 (PubChem CID 3322636) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylic acid
PubChem CID3322636
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylic acid
SMILESCc1c(Cl)ccc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12
InChIInChI=1S/C26H19ClN2O4/c1-12-19(27)9-8-17-18(26(32)33)11-20(28-23(12)17)13-4-6-16(7-5-13)29-24(30)21-14-2-3-15(10-14)22(21)25(29)31/h2-9,11,14-15,21-22H,10H2,1H3,(H,32,33)
InChIKeyGELFDROQUFWAHX-UHFFFAOYSA-N
XLogP4.87
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.87
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'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5244060
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
[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5047237
[2-(2,4-dichlorophenyl)-2-oxoethyl] 7-chloro-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 4148948
[2-(2-hydroxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5054014
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 7-chloro-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5082823
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4178208
[2-(3-methoxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4067726
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5101868
(1-oxo-1-phenylbutan-2-yl) 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 17258507
[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4171349
[2-(2,4-dichlorophenyl)-2-oxoethyl] 8-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3552088

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3)nc12.
What is the InChIKey of 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?
The InChIKey is GELFDROQUFWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c1-12-19(27)9-8-17-18(26(32)33)11-20(28-23(12)17)13-4-6-16(7-5-13)29-24(30)21-14-2-3-15(10-14)22(21)25(29)31/h2-9,11,14-15,21-22H,10H2,1H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 458.90 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3322636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).