7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione

C21H18ClN3O4 — CID 166331077

IUPAC7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione
SMILESO=C(c1ccc(-c2cccc(Cl)c2)[nH]c1=O)N1CC23CCCC2(C1)C(=O)NC3=O
InChIInChI=1S/C21H18ClN3O4/c22-13-4-1-3-12(9-13)15-6-5-14(16(26)23-15)17(27)25-10-20-7-2-8-21(20,11-25)19(29)24-18(20)28/h1,3-6,9H,2,7-8,10-11H2,(H,23,26)(H,24,28,29)
InChIKeyMIEKSISEKRYJFK-UHFFFAOYSA-N
MW411.85 g/mol
LogP1.96
Rot. Bonds2

About 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione

7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione (PubChem CID 166331077) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione.

Molecular Properties

Compound Name7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione
PubChem CID166331077
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione
SMILESO=C(c1ccc(-c2cccc(Cl)c2)[nH]c1=O)N1CC23CCCC2(C1)C(=O)NC3=O
InChIInChI=1S/C21H18ClN3O4/c22-13-4-1-3-12(9-13)15-6-5-14(16(26)23-15)17(27)25-10-20-7-2-8-21(20,11-25)19(29)24-18(20)28/h1,3-6,9H,2,7-8,10-11H2,(H,23,26)(H,24,28,29)
InChIKeyMIEKSISEKRYJFK-UHFFFAOYSA-N
XLogP1.96
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione?
The IUPAC name of 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione (CID 166331077) is 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione.
What is the SMILES notation for 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione?
The canonical SMILES for 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione is O=C(c1ccc(-c2cccc(Cl)c2)[nH]c1=O)N1CC23CCCC2(C1)C(=O)NC3=O.
What is the InChIKey of 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione?
The InChIKey is MIEKSISEKRYJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-13-4-1-3-12(9-13)15-6-5-14(16(26)23-15)17(27)25-10-20-7-2-8-21(20,11-25)19(29)24-18(20)28/h1,3-6,9H,2,7-8,10-11H2,(H,23,26)(H,24,28,29).
What are the key properties of 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione?
7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione has a molecular weight of 411.85 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(3-chlorophenyl)-2-oxo-1H-pyridine-3-carbonyl]-3,7-diazatricyclo[3.3.3.01,5]undecane-2,4-dione is sourced from PubChem (CID 166331077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).