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

C25H17N2O4- — CID 23375239

IUPAC2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31)/p-1/t14-,15-,21-,22+/m0/s1
InChIKeyGJLLLDIBBXHCSW-YKTUVVHCSA-M
MW409.42 g/mol
LogP2.58
Rot. Bonds3

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

2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate (PubChem CID 23375239) has the molecular formula C25H17N2O4- and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Name2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate
PubChem CID23375239
Molecular FormulaC25H17N2O4-
Molecular Weight409.42 g/mol
Exact Mass409.12
IUPAC Name2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate
SMILESO=C([O-])c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31)/p-1/t14-,15-,21-,22+/m0/s1
InChIKeyGJLLLDIBBXHCSW-YKTUVVHCSA-M
XLogP2.58
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]quinoline-4-carboxylic acid
CID 7280625
sodium 2-phenylquinoline-4-carboxylate
CID 23691042
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
(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
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 18389050
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4068691
[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
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
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate?
The IUPAC name of 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate (CID 23375239) is 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate.
What is the SMILES notation for 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate?
The canonical SMILES for 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate is O=C([O-])c1cc(-c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)nc2ccccc12.
What is the InChIKey of 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate?
The InChIKey is GJLLLDIBBXHCSW-YKTUVVHCSA-M. The full InChI is InChI=1S/C25H18N2O4/c28-23-21-14-8-9-15(10-14)22(21)24(29)27(23)16-5-3-4-13(11-16)20-12-18(25(30)31)17-6-1-2-7-19(17)26-20/h1-9,11-12,14-15,21-22H,10H2,(H,30,31)/p-1/t14-,15-,21-,22+/m0/s1.
What are the key properties of 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate?
2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate has a molecular weight of 409.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 23375239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).