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

C26H27N3O4 — CID 53277098

IUPAC1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C26H27N3O4/c1-33-20-10-6-5-9-19(20)27-26(32)28-21(15-16-7-3-2-4-8-16)29-24(30)22-17-11-12-18(14-13-17)23(22)25(29)31/h2-12,17-18,21-23H,13-15H2,1H3,(H2,27,28,32)
InChIKeyBZIPVVQQQYPBSV-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.58
Rot. Bonds6

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

1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea (PubChem CID 53277098) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
PubChem CID53277098
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NC(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C26H27N3O4/c1-33-20-10-6-5-9-19(20)27-26(32)28-21(15-16-7-3-2-4-8-16)29-24(30)22-17-11-12-18(14-13-17)23(22)25(29)31/h2-12,17-18,21-23H,13-15H2,1H3,(H2,27,28,32)
InChIKeyBZIPVVQQQYPBSV-UHFFFAOYSA-N
XLogP3.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-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-[(1S)-1-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 98305269
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-[(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,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-[(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
(2S)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 98277766

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 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) is 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NC(Cc1ccccc1)N1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is BZIPVVQQQYPBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-33-20-10-6-5-9-19(20)27-26(32)28-21(15-16-7-3-2-4-8-16)29-24(30)22-17-11-12-18(14-13-17)23(22)25(29)31/h2-12,17-18,21-23H,13-15H2,1H3,(H2,27,28,32).
What are the key properties of 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea?
1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 445.52 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-2-phenylethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 53277098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).