(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

C22H22N2O4 — CID 11898346

IUPAC(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
SMILESO=C(/C=C\c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1)N1CCOCC1
InChIInChI=1S/C22H22N2O4/c25-18(23-8-10-28-11-9-23)7-4-14-2-1-3-17(12-14)24-21(26)19-15-5-6-16(13-15)20(19)22(24)27/h1-7,12,15-16,19-20H,8-11,13H2/b7-4-/t15-,16+,19-,20-/m0/s1
InChIKeyGXNVKMBLTGVBOU-VEWOFYMSSA-N
MW378.43 g/mol
LogP1.87
Rot. Bonds3

About (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

(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 (PubChem CID 11898346) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11898346
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(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
SMILESO=C(/C=C\c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1)N1CCOCC1
InChIInChI=1S/C22H22N2O4/c25-18(23-8-10-28-11-9-23)7-4-14-2-1-3-17(12-14)24-21(26)19-15-5-6-16(13-15)20(19)22(24)27/h1-7,12,15-16,19-20H,8-11,13H2/b7-4-/t15-,16+,19-,20-/m0/s1
InChIKeyGXNVKMBLTGVBOU-VEWOFYMSSA-N
XLogP1.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
CID 18389506
(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)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
4-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5340673
(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
(1R,2R,6S,7R)-4-[3-[(E)-4-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]but-1-en-3-ynyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124774922
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
(1R,2S,6S,7S)-4-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551124
3-(4-hydroxy-3-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 90998248
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C\c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is GXNVKMBLTGVBOU-VEWOFYMSSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-18(23-8-10-28-11-9-23)7-4-14-2-1-3-17(12-14)24-21(26)19-15-5-6-16(13-15)20(19)22(24)27/h1-7,12,15-16,19-20H,8-11,13H2/b7-4-/t15-,16+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11898346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).