2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide

C21H24N2O3 — CID 2967437

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide
SMILESCC(C)CC(C(=O)Nc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-12(2)10-16(19(24)22-15-6-4-3-5-7-15)23-20(25)17-13-8-9-14(11-13)18(17)21(23)26/h3-9,12-14,16-18H,10-11H2,1-2H3,(H,22,24)
InChIKeyNLCPOHSSOCXNRV-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.85
Rot. Bonds5

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide (PubChem CID 2967437) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide
PubChem CID2967437
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide
SMILESCC(C)CC(C(=O)Nc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-12(2)10-16(19(24)22-15-6-4-3-5-7-15)23-20(25)17-13-8-9-14(11-13)18(17)21(23)26/h3-9,12-14,16-18H,10-11H2,1-2H3,(H,22,24)
InChIKeyNLCPOHSSOCXNRV-UHFFFAOYSA-N
XLogP2.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Stk246934
CID 300678
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
2-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16245119
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 16546598
3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(4-fluorophenyl)propanamide
CID 2925491
2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 5096714
2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 653789
acs.jmedchem.1c00409_ST.105
CID 162533645
N-(3-acetylphenyl)-2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetamide
CID 2925633
2-[1-Oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2999491
N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 3237832
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N'-[1-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)ethyl]urea
CID 3238938

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide (CID 2967437) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide is CC(C)CC(C(=O)Nc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide?
The InChIKey is NLCPOHSSOCXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-12(2)10-16(19(24)22-15-6-4-3-5-7-15)23-20(25)17-13-8-9-14(11-13)18(17)21(23)26/h3-9,12-14,16-18H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide has a molecular weight of 352.43 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methyl-N-phenylpentanamide is sourced from PubChem (CID 2967437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).