N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

C23H28N2O3 — CID 4608154

IUPACN-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESCCCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H28N2O3/c1-2-3-12-24(15-16-7-5-4-6-8-16)19(26)11-13-25-22(27)20-17-9-10-18(14-17)21(20)23(25)28/h4-10,17-18,20-21H,2-3,11-15H2,1H3
InChIKeyIEYDGXMDZLYIMH-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.01
Rot. Bonds8

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

N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 4608154) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID4608154
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESCCCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H28N2O3/c1-2-3-12-24(15-16-7-5-4-6-8-16)19(26)11-13-25-22(27)20-17-9-10-18(14-17)21(20)23(25)28/h4-10,17-18,20-21H,2-3,11-15H2,1H3
InChIKeyIEYDGXMDZLYIMH-UHFFFAOYSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
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

4-[[Benzyl-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 648809
4'-(2-Phenylethyl)-4'-azaspiro[cyclopropane-1,10'-tricyclo[5.2.1.0~2,6~]decane]-8'-ene-3',5'-dione
CID 2856677
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
2-[1-Oxo-3-phenyl-1-(1-piperidinyl)-2-propanyl]-3A,4,7,7A-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2925123
2-[1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2950407
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
5-methyl-2-(1-phenylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2971730
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-1,2,3,4-tetrahydronaphthalen-1-ylpropanamide
CID 3235764
2-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 3239481
2-{2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione
CID 3240992
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-phenylethyl)propanamide
CID 3243722
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 4608154) is N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is CCCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is IEYDGXMDZLYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-2-3-12-24(15-16-7-5-4-6-8-16)19(26)11-13-25-22(27)20-17-9-10-18(14-17)21(20)23(25)28/h4-10,17-18,20-21H,2-3,11-15H2,1H3.
What are the key properties of N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 380.49 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 4608154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).