3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide

C23H22N2O5 — CID 54775011

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H22N2O5/c1-29-17-6-3-2-5-15(17)24-19(26)12-16(18-7-4-10-30-18)25-22(27)20-13-8-9-14(11-13)21(20)23(25)28/h2-10,13-14,16,20-21H,11-12H2,1H3,(H,24,26)
InChIKeyVHOCXPVEQFMHHR-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.17
Rot. Bonds6

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide (PubChem CID 54775011) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
PubChem CID54775011
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H22N2O5/c1-29-17-6-3-2-5-15(17)24-19(26)12-16(18-7-4-10-30-18)25-22(27)20-13-8-9-14(11-13)21(20)23(25)28/h2-10,13-14,16,20-21H,11-12H2,1H3,(H,24,26)
InChIKeyVHOCXPVEQFMHHR-UHFFFAOYSA-N
XLogP3.17
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
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)-3-(furan-2-yl)propanoate
CID 5152518
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-quinoxalin-6-ylpropanamide
CID 54775083
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
2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(2-methoxyphenyl)acetamide
CID 66491007
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(furan-2-yl)propanamide
CID 54775124
3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(2-hydroxyphenyl)propanamide
CID 54774888
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-methylfuran-2-yl)-N-(2-nitrophenyl)propanamide
CID 54775069
1-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 98305269
(3R)-3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-N-(2-methoxyphenyl)butanamide
CID 9454002
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(2-nitrophenyl)propanamide
CID 54774921
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-ethoxyphenyl)propanamide
CID 98613012
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

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)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 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) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CC(c1ccco1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide?
The InChIKey is VHOCXPVEQFMHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-17-6-3-2-5-15(17)24-19(26)12-16(18-7-4-10-30-18)25-22(27)20-13-8-9-14(11-13)21(20)23(25)28/h2-10,13-14,16,20-21H,11-12H2,1H3,(H,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 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)-3-(furan-2-yl)-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 54775011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).