2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide

C16H22N2O3 — CID 98304279

IUPAC2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)12(19)9-18-15(20)13-10-5-6-11(8-7-10)14(13)16(18)21/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/t10-,11-,13-,14-/m0/s1
InChIKeyNGPNSZDHKOKMAZ-IMIFBBOLSA-N
MW290.36 g/mol
LogP1.05
Rot. Bonds4

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide (PubChem CID 98304279) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
PubChem CID98304279
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C16H22N2O3/c1-3-17(4-2)12(19)9-18-15(20)13-10-5-6-11(8-7-10)14(13)16(18)21/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/t10-,11-,13-,14-/m0/s1
InChIKeyNGPNSZDHKOKMAZ-IMIFBBOLSA-N
XLogP1.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.05
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'}

Analyze 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide with MolForge

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Related Compounds

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-ethylacetamide
CID 98304275
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98231042
N-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylacetamide
CID 46807277
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98304512
(3S)-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethyl-3-phenylpropanamide
CID 98304900
(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 66794901
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
N-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98182241
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
CID 55344146
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dipropylpropanamide
CID 98304373
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 55614658

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide (CID 98304279) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide?
The InChIKey is NGPNSZDHKOKMAZ-IMIFBBOLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-17(4-2)12(19)9-18-15(20)13-10-5-6-11(8-7-10)14(13)16(18)21/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3/t10-,11-,13-,14-/m0/s1.
What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide?
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide has a molecular weight of 290.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide is sourced from PubChem (CID 98304279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).