3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide

C19H26N2O3 — CID 98613004

IUPAC3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C19H26N2O3/c1-11-2-6-14(7-3-11)20-15(22)8-9-21-18(23)16-12-4-5-13(10-12)17(16)19(21)24/h4-5,11-14,16-17H,2-3,6-10H2,1H3,(H,20,22)/t11?,12-,13-,14?,16+,17+/m0/s1
InChIKeyCERGAIYXOYAOSI-OWJIKZNTSA-N
MW330.43 g/mol
LogP1.88
Rot. Bonds4

About 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide (PubChem CID 98613004) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
PubChem CID98613004
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C19H26N2O3/c1-11-2-6-14(7-3-11)20-15(22)8-9-21-18(23)16-12-4-5-13(10-12)17(16)19(21)24/h4-5,11-14,16-17H,2-3,6-10H2,1H3,(H,20,22)/t11?,12-,13-,14?,16+,17+/m0/s1
InChIKeyCERGAIYXOYAOSI-OWJIKZNTSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.88
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'}

Analyze 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide with MolForge

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Related Compounds

3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide
CID 11859382
ethyl 4-[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]piperidine-1-carboxylate
CID 98236396
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
N-cyclopropyl-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 112731299
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 18390020
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98149010
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide (CID 98613004) is 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide is CC1CCC(NC(=O)CCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide?
The InChIKey is CERGAIYXOYAOSI-OWJIKZNTSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-11-2-6-14(7-3-11)20-15(22)8-9-21-18(23)16-12-4-5-13(10-12)17(16)19(21)24/h4-5,11-14,16-17H,2-3,6-10H2,1H3,(H,20,22)/t11?,12-,13-,14?,16+,17+/m0/s1.
What are the key properties of 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide?
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide has a molecular weight of 330.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 98613004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).