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

C20H23N3O3 — CID 100575593

IUPAC1-[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
SMILESCc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H23N3O3/c1-12-4-2-3-5-15(12)22-20(26)21-10-11-23-18(24)16-13-6-7-14(9-8-13)17(16)19(23)25/h2-7,13-14,16-17H,8-11H2,1H3,(H2,21,22,26)/t13-,14-,16+,17+/m0/s1
InChIKeyYRZAQUSVALDFPQ-XJNFMUPTSA-N
MW353.42 g/mol
LogP2.31
Rot. Bonds4

About 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

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 (PubChem CID 100575593) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID100575593
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[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
SMILESCc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C20H23N3O3/c1-12-4-2-3-5-15(12)22-20(26)21-10-11-23-18(24)16-13-6-7-14(9-8-13)17(16)19(23)25/h2-7,13-14,16-17H,8-11H2,1H3,(H2,21,22,26)/t13-,14-,16+,17+/m0/s1
InChIKeyYRZAQUSVALDFPQ-XJNFMUPTSA-N
XLogP2.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.31
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,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

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-(2,6-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
3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylphenyl)propanamide
CID 6541994
1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 108894217
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-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 98305396
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
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
1-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 121120589
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119340859
N-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]piperidine-1-carboxamide
CID 100581104
1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 23607928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)NCCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is YRZAQUSVALDFPQ-XJNFMUPTSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-12-4-2-3-5-15(12)22-20(26)21-10-11-23-18(24)16-13-6-7-14(9-8-13)17(16)19(23)25/h2-7,13-14,16-17H,8-11H2,1H3,(H2,21,22,26)/t13-,14-,16+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 353.42 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100575593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).