(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide

C25H22N2O3 — CID 23306966

IUPAC(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)c2)cc1
InChIInChI=1S/C25H22N2O3/c1-15-5-10-19(11-6-15)26-21(28)12-7-16-3-2-4-20(13-16)27-24(29)22-17-8-9-18(14-17)23(22)25(27)30/h2-13,17-18,22-23H,14H2,1H3,(H,26,28)/b12-7+/t17-,18-,22+,23+/m1/s1
InChIKeyUVQQNIATGRQSJR-UJGVSJJUSA-N
MW398.46 g/mol
LogP3.96
Rot. Bonds4

About (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide

(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 23306966) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID23306966
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)c2)cc1
InChIInChI=1S/C25H22N2O3/c1-15-5-10-19(11-6-15)26-21(28)12-7-16-3-2-4-20(13-16)27-24(29)22-17-8-9-18(14-17)23(22)25(27)30/h2-13,17-18,22-23H,14H2,1H3,(H,26,28)/b12-7+/t17-,18-,22+,23+/m1/s1
InChIKeyUVQQNIATGRQSJR-UJGVSJJUSA-N
XLogP3.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[3-[(Z)-3-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129431846
(Z)-N-(2,4-dinitrophenyl)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]prop-2-enamide
CID 25251218
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-4-methylbenzamide
CID 2931711
N-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 6544821
4-[3-(3-morpholin-4-yl-3-oxoprop-1-enyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2902024
(1S,2S,6S,7R)-4-[3-[(Z)-3-morpholin-4-yl-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11898346
4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5340673
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide (CID 23306966) is (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)c2)cc1.
What is the InChIKey of (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is UVQQNIATGRQSJR-UJGVSJJUSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-5-10-19(11-6-15)26-21(28)12-7-16-3-2-4-20(13-16)27-24(29)22-17-8-9-18(14-17)23(22)25(27)30/h2-13,17-18,22-23H,14H2,1H3,(H,26,28)/b12-7+/t17-,18-,22+,23+/m1/s1.
What are the key properties of (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide?
(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 398.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 23306966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).