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

C26H27N3O3 — CID 129450389

IUPAC1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C26H27N3O3/c1-16-6-5-9-20(14-16)27-26(32)28-21(15-17-7-3-2-4-8-17)29-24(30)22-18-10-11-19(13-12-18)23(22)25(29)31/h2-11,14,18-19,21-23H,12-13,15H2,1H3,(H2,27,28,32)/t18-,19-,21-,22+,23+/m0/s1
InChIKeyZOVDCEGLYCRCCH-PXVQWCDCSA-N
MW429.52 g/mol
LogP3.88
Rot. Bonds5

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

1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea (PubChem CID 129450389) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
PubChem CID129450389
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C26H27N3O3/c1-16-6-5-9-20(14-16)27-26(32)28-21(15-17-7-3-2-4-8-17)29-24(30)22-18-10-11-19(13-12-18)23(22)25(29)31/h2-11,14,18-19,21-23H,12-13,15H2,1H3,(H2,27,28,32)/t18-,19-,21-,22+,23+/m0/s1
InChIKeyZOVDCEGLYCRCCH-PXVQWCDCSA-N
XLogP3.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.88
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'}

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Related Compounds

1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(4-methylphenyl)urea
CID 53277091
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
1-(2,6-dimethylphenyl)-3-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305587
1-(4-bromophenyl)-3-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]urea
CID 98305518
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(9-oxofluoren-2-yl)urea
CID 98305552
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(4-methoxyphenyl)urea
CID 53277099
1-[(1R)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea
CID 98305527
1-[(1S)-1-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea
CID 98305526
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 53277098
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
1-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 98305577

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea (CID 129450389) is 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1.
What is the InChIKey of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea?
The InChIKey is ZOVDCEGLYCRCCH-PXVQWCDCSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-16-6-5-9-20(14-16)27-26(32)28-21(15-17-7-3-2-4-8-17)29-24(30)22-18-10-11-19(13-12-18)23(22)25(29)31/h2-11,14,18-19,21-23H,12-13,15H2,1H3,(H2,27,28,32)/t18-,19-,21-,22+,23+/m0/s1.
What are the key properties of 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea?
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea has a molecular weight of 429.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 129450389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).