(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H23NO4 — CID 98104944

IUPAC(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(C)C
InChIInChI=1S/C22H23NO4/c1-5-27-17-9-6-13(12(4)24)10-16(17)23-21(25)19-14-7-8-15(18(14)11(2)3)20(19)22(23)26/h6-10,14-15,19-20H,5H2,1-4H3/t14-,15-,19+,20+/m1/s1
InChIKeyQUGHVESQNBDHPS-IPZZXCBHSA-N
MW365.43 g/mol
LogP3.55
Rot. Bonds4

About (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98104944) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98104944
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(C)C
InChIInChI=1S/C22H23NO4/c1-5-27-17-9-6-13(12(4)24)10-16(17)23-21(25)19-14-7-8-15(18(14)11(2)3)20(19)22(23)26/h6-10,14-15,19-20H,5H2,1-4H3/t14-,15-,19+,20+/m1/s1
InChIKeyQUGHVESQNBDHPS-IPZZXCBHSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3241127
(3aS,4S,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811295
(3aS,4S,7S,7aS)-2-(5-acetyl-2-ethoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070471
(1R,2S,6R,7R)-4-(4-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7118394
(1R,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11893667
(1R,2R,6R,7S)-4-(3-acetylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27511631
(15S,19S)-1-acetyl-17-(5-acetyl-2-ethoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1276009
(3aS,4R,7R,7aS)-2-(5-acetyl-2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198635
[[(3aR,4R,7R,7aR)-2-(5-acetyl-2-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98204366
(1R,2R,6R,7R,8S,10R)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811624
(1R,2S,6S,7R,8S,10S)-4-(5-acetyl-2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98070384
methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98205380

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98104944) is (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C1=C(C)C.
What is the InChIKey of (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QUGHVESQNBDHPS-IPZZXCBHSA-N. The full InChI is InChI=1S/C22H23NO4/c1-5-27-17-9-6-13(12(4)24)10-16(17)23-21(25)19-14-7-8-15(18(14)11(2)3)20(19)22(23)26/h6-10,14-15,19-20H,5H2,1-4H3/t14-,15-,19+,20+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 365.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(5-acetyl-2-ethoxyphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).