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

C24H23N3O5 — CID 54775133

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ncccc2O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H23N3O5/c1-32-16-8-6-13(7-9-16)17(12-19(29)26-22-18(28)3-2-10-25-22)27-23(30)20-14-4-5-15(11-14)21(20)24(27)31/h2-10,14-15,17,20-21,28H,11-12H2,1H3,(H,25,26,29)
InChIKeyOCUHJFWDPZVYSU-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.67
Rot. Bonds6

About 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

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 (PubChem CID 54775133) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 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-(4-methoxyphenyl)propanamide.

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-(4-methoxyphenyl)propanamide
PubChem CID54775133
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-hydroxy-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)Nc2ncccc2O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H23N3O5/c1-32-16-8-6-13(7-9-16)17(12-19(29)26-22-18(28)3-2-10-25-22)27-23(30)20-14-4-5-15(11-14)21(20)24(27)31/h2-10,14-15,17,20-21,28H,11-12H2,1H3,(H,25,26,29)
InChIKeyOCUHJFWDPZVYSU-UHFFFAOYSA-N
XLogP2.67
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylpropanamide
CID 50740495
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-methylpropanamide
CID 54775146
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 54775233
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
(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
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
(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-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774779
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
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)-N,3-bis(4-nitrophenyl)propanamide
CID 54775167
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
CID 54775011

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-(4-methoxyphenyl)propanamide?
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-(4-methoxyphenyl)propanamide (CID 54775133) is 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.
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-(4-methoxyphenyl)propanamide?
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-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)Nc2ncccc2O)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
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-(4-methoxyphenyl)propanamide?
The InChIKey is OCUHJFWDPZVYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-32-16-8-6-13(7-9-16)17(12-19(29)26-22-18(28)3-2-10-25-22)27-23(30)20-14-4-5-15(11-14)21(20)24(27)31/h2-10,14-15,17,20-21,28H,11-12H2,1H3,(H,25,26,29).
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-(4-methoxyphenyl)propanamide?
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 has a molecular weight of 433.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 54775133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).