quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C25H20N2O4 — CID 3762612

IUPACquinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C25H20N2O4/c28-23-20-15-9-10-16(12-15)21(20)24(29)27(23)18-7-1-5-17(13-18)25(30)31-19-8-2-4-14-6-3-11-26-22(14)19/h1-8,11,13,15-16,20-21H,9-10,12H2
InChIKeyNOXSIHCPYGBFGD-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.99
Rot. Bonds3

About quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3762612) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3762612
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Namequinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1
InChIInChI=1S/C25H20N2O4/c28-23-20-15-9-10-16(12-15)21(20)24(29)27(23)18-7-1-5-17(13-18)25(30)31-19-8-2-4-14-6-3-11-26-22(14)19/h1-8,11,13,15-16,20-21H,9-10,12H2
InChIKeyNOXSIHCPYGBFGD-UHFFFAOYSA-N
XLogP3.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3762612) is quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is O=C(Oc1cccc2cccnc12)c1cccc(N2C(=O)C3C4CCC(C4)C3C2=O)c1.
What is the InChIKey of quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is NOXSIHCPYGBFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-23-20-15-9-10-16(12-15)21(20)24(29)27(23)18-7-1-5-17(13-18)25(30)31-19-8-2-4-14-6-3-11-26-22(14)19/h1-8,11,13,15-16,20-21H,9-10,12H2.
What are the key properties of quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 412.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3762612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).