2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid

C25H20N2O4 — CID 124537261

IUPAC2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C25H20N2O4/c28-23-21-14-5-6-15(11-14)22(21)24(29)27(23)16-9-7-13(8-10-16)20-12-18(25(30)31)17-3-1-2-4-19(17)26-20/h1-4,7-10,12,14-15,21-22H,5-6,11H2,(H,30,31)/t14-,15-,21-,22-/m0/s1
InChIKeyAORWSOJYHZGJLW-KDIGXEEGSA-N
MW412.45 g/mol
LogP4.14
Rot. Bonds3

About 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid

2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid (PubChem CID 124537261) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
PubChem CID124537261
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccccc12
InChIInChI=1S/C25H20N2O4/c28-23-21-14-5-6-15(11-14)22(21)24(29)27(23)16-9-7-13(8-10-16)20-12-18(25(30)31)17-3-1-2-4-19(17)26-20/h1-4,7-10,12,14-15,21-22H,5-6,11H2,(H,30,31)/t14-,15-,21-,22-/m0/s1
InChIKeyAORWSOJYHZGJLW-KDIGXEEGSA-N
XLogP4.14
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

phenacyl 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124719527
(3,3-dimethyl-2-oxobutyl) 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 124764433
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214247
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214229
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214313
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
CID 3664541
phenacyl 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 4067730
phenacyl 2-[3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320289
[2-(4-methylphenyl)-2-oxoethyl] 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3604531
(3,3-dimethyl-2-oxobutyl) 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]quinoline-4-carboxylate
CID 3724992
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
[2-(4-chlorophenyl)-2-oxoethyl] 2-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98320311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 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) is 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)nc2ccccc12.
What is the InChIKey of 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid?
The InChIKey is AORWSOJYHZGJLW-KDIGXEEGSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23-21-14-5-6-15(11-14)22(21)24(29)27(23)16-9-7-13(8-10-16)20-12-18(25(30)31)17-3-1-2-4-19(17)26-20/h1-4,7-10,12,14-15,21-22H,5-6,11H2,(H,30,31)/t14-,15-,21-,22-/m0/s1.
What are the key properties of 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid?
2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 124537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).