3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide

C19H22N2O4 — CID 21456066

IUPAC3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h4-7,11-12,16-17H,2-3,8-10H2,1H3,(H,20,22)/t11-,12-,16-,17+/m1/s1
InChIKeyHOEKWCYJOODSAF-SKNMWMDOSA-N
MW342.39 g/mol
LogP2.05
Rot. Bonds5

About 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 21456066) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID21456066
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h4-7,11-12,16-17H,2-3,8-10H2,1H3,(H,20,22)/t11-,12-,16-,17+/m1/s1
InChIKeyHOEKWCYJOODSAF-SKNMWMDOSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(1S)-1-(4-methoxyphenyl)propyl]propanamide
CID 124869450
3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)propanamide
CID 18554798
N-(4-bromo-3-chlorophenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98232761
N-(4-bromo-3-chlorophenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 41039104
N-(5-chloro-2-methoxyphenyl)-3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98190117
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)benzamide
CID 56949897
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-naphthalen-1-ylpropanamide
CID 50904275
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
(4-methoxyphenyl) 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6593859
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylpropanamide
CID 8501372
N-(2,4-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 11893479

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide (CID 21456066) is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is HOEKWCYJOODSAF-SKNMWMDOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-25-14-6-4-13(5-7-14)20-15(22)8-9-21-18(23)16-11-2-3-12(10-11)17(16)19(21)24/h4-7,11-12,16-17H,2-3,8-10H2,1H3,(H,20,22)/t11-,12-,16-,17+/m1/s1.
What are the key properties of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide?
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 342.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 21456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).