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

C29H27N3O3 — CID 98305526

IUPAC1-[(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
SMILESO=C(Nc1cccc2ccccc12)N[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C29H27N3O3/c33-27-25-20-13-14-21(16-15-20)26(25)28(34)32(27)24(17-18-7-2-1-3-8-18)31-29(35)30-23-12-6-10-19-9-4-5-11-22(19)23/h1-14,20-21,24-26H,15-17H2,(H2,30,31,35)/t20-,21-,24-,25-,26+/m0/s1
InChIKeyPSPUBPPISFINLD-OHLMBLSPSA-N
MW465.55 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 98305526) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID98305526
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Name1-[(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
SMILESO=C(Nc1cccc2ccccc12)N[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C29H27N3O3/c33-27-25-20-13-14-21(16-15-20)26(25)28(34)32(27)24(17-18-7-2-1-3-8-18)31-29(35)30-23-12-6-10-19-9-4-5-11-22(19)23/h1-14,20-21,24-26H,15-17H2,(H2,30,31,35)/t20-,21-,24-,25-,26+/m0/s1
InChIKeyPSPUBPPISFINLD-OHLMBLSPSA-N
XLogP4.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.73
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-[(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-[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-(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-[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-(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-[(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
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-[(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
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 2974000
(2S)-N-cyclopropyl-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanamide
CID 52506751
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-3-phenylpropanamide
CID 53276598

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc2ccccc12)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-[(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?
The InChIKey is PSPUBPPISFINLD-OHLMBLSPSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-27-25-20-13-14-21(16-15-20)26(25)28(34)32(27)24(17-18-7-2-1-3-8-18)31-29(35)30-23-12-6-10-19-9-4-5-11-22(19)23/h1-14,20-21,24-26H,15-17H2,(H2,30,31,35)/t20-,21-,24-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 4.73, 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,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 98305526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).