1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea

C21H25N3O3 — CID 99622450

IUPAC1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-11-8-12(2)18(13(3)9-11)23-21(27)22-6-7-24-19(25)16-14-4-5-15(10-14)17(16)20(24)26/h4-5,8-9,14-17H,6-7,10H2,1-3H3,(H2,22,23,27)/t14-,15-,16-,17+/m0/s1
InChIKeyOVWPJVJPMIRUFK-LUKYLMHMSA-N
MW367.45 g/mol
LogP2.54
Rot. Bonds4

About 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea

1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 99622450) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID99622450
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1
InChIInChI=1S/C21H25N3O3/c1-11-8-12(2)18(13(3)9-11)23-21(27)22-6-7-24-19(25)16-14-4-5-15(10-14)17(16)20(24)26/h4-5,8-9,14-17H,6-7,10H2,1-3H3,(H2,22,23,27)/t14-,15-,16-,17+/m0/s1
InChIKeyOVWPJVJPMIRUFK-LUKYLMHMSA-N
XLogP2.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea with MolForge

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Related Compounds

1-(2,6-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]urea
CID 124711328
1-(2,4-dimethylphenyl)-3-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]urea
CID 100575776
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
1-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methylphenyl)urea
CID 100575593
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
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
2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]acetamide
CID 119340856
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98125248
(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-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]piperidine-4-carboxamide
CID 119340858
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea (CID 99622450) is 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NCCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c(C)c1.
What is the InChIKey of 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is OVWPJVJPMIRUFK-LUKYLMHMSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-11-8-12(2)18(13(3)9-11)23-21(27)22-6-7-24-19(25)16-14-4-5-15(10-14)17(16)20(24)26/h4-5,8-9,14-17H,6-7,10H2,1-3H3,(H2,22,23,27)/t14-,15-,16-,17+/m0/s1.
What are the key properties of 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea?
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 367.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 99622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).