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

C27H29N3O3 — CID 98305587

IUPAC1-(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
SMILESCc1cccc(C)c1NC(=O)N[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C27H29N3O3/c1-16-7-6-8-17(2)24(16)29-27(33)28-21(15-18-9-4-3-5-10-18)30-25(31)22-19-11-12-20(14-13-19)23(22)26(30)32/h3-12,19-23H,13-15H2,1-2H3,(H2,28,29,33)/t19-,20-,21-,22-,23-/m0/s1
InChIKeyVSEQWIAWCPPFEU-VUBDRERZSA-N
MW443.55 g/mol
LogP4.19
Rot. Bonds5

About 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

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 (PubChem CID 98305587) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID98305587
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-(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
SMILESCc1cccc(C)c1NC(=O)N[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C27H29N3O3/c1-16-7-6-8-17(2)24(16)29-27(33)28-21(15-18-9-4-3-5-10-18)30-25(31)22-19-11-12-20(14-13-19)23(22)26(30)32/h3-12,19-23H,13-15H2,1-2H3,(H2,28,29,33)/t19-,20-,21-,22-,23-/m0/s1
InChIKeyVSEQWIAWCPPFEU-VUBDRERZSA-N
XLogP4.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.19
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
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
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276598
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-(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-[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-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
CID 53277098
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
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
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]butanamide
CID 98305227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1NC(=O)N[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 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?
The InChIKey is VSEQWIAWCPPFEU-VUBDRERZSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-16-7-6-8-17(2)24(16)29-27(33)28-21(15-18-9-4-3-5-10-18)30-25(31)22-19-11-12-20(14-13-19)23(22)26(30)32/h3-12,19-23H,13-15H2,1-2H3,(H2,28,29,33)/t19-,20-,21-,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).