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

C22H26N2O3 — CID 98182241

IUPACN-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCCCCN(Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H26N2O3/c1-2-3-11-23(13-15-7-5-4-6-8-15)18(25)14-24-21(26)19-16-9-10-17(12-16)20(19)22(24)27/h4-10,16-17,19-20H,2-3,11-14H2,1H3/t16-,17-,19-,20+/m0/s1
InChIKeySZKGRJIVCQNTEH-QGZVKYPTSA-N
MW366.46 g/mol
LogP2.62
Rot. Bonds7

About 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

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 (PubChem CID 98182241) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98182241
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-benzyl-N-butyl-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESCCCCN(Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C22H26N2O3/c1-2-3-11-23(13-15-7-5-4-6-8-15)18(25)14-24-21(26)19-16-9-10-17(12-16)20(19)22(24)27/h4-10,16-17,19-20H,2-3,11-14H2,1H3/t16-,17-,19-,20+/m0/s1
InChIKeySZKGRJIVCQNTEH-QGZVKYPTSA-N
XLogP2.62
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.62
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 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 with MolForge

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Related Compounds

N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 51148631
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98175978
N-benzyl-N-butylpropanamide
CID 12502571
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 43024797
N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-phenylacetamide
CID 98363739
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 98457686
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
N-benzyl-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-2-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)acetamide
CID 11826672
(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-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 98056179
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
CID 98208662
N-benzyl-N-butyl-4-hydroxybutanamide
CID 139706995
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is SZKGRJIVCQNTEH-QGZVKYPTSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-11-23(13-15-7-5-4-6-8-15)18(25)14-24-21(26)19-16-9-10-17(12-16)20(19)22(24)27/h4-10,16-17,19-20H,2-3,11-14H2,1H3/t16-,17-,19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98182241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).