3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide

C23H21N3O4 — CID 50740495

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ncccc1O
InChIInChI=1S/C23H21N3O4/c27-17-7-4-10-24-21(17)25-18(28)12-16(13-5-2-1-3-6-13)26-22(29)19-14-8-9-15(11-14)20(19)23(26)30/h1-10,14-16,19-20,27H,11-12H2,(H,24,25,28)
InChIKeyFIKPFQXZCYIMOM-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.66
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide (PubChem CID 50740495) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
PubChem CID50740495
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide
SMILESO=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ncccc1O
InChIInChI=1S/C23H21N3O4/c27-17-7-4-10-24-21(17)25-18(28)12-16(13-5-2-1-3-6-13)26-22(29)19-14-8-9-15(11-14)20(19)23(26)30/h1-10,14-16,19-20,27H,11-12H2,(H,24,25,28)
InChIKeyFIKPFQXZCYIMOM-UHFFFAOYSA-N
XLogP2.66
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 54775133
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
CID 98208567
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 54774993
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 54774828
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 50740504
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)acetamide
CID 53276826
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
CID 54774639

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide (CID 50740495) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide is O=C(CC(c1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ncccc1O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide?
The InChIKey is FIKPFQXZCYIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-17-7-4-10-24-21(17)25-18(28)12-16(13-5-2-1-3-6-13)26-22(29)19-14-8-9-15(11-14)20(19)23(26)30/h1-10,14-16,19-20,27H,11-12H2,(H,24,25,28).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide has a molecular weight of 403.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-phenylpropanamide is sourced from PubChem (CID 50740495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).