(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one

C22H30N2O6 — CID 7108024

IUPAC(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@@H](N2CCOCC2)[C@H]1O
InChIInChI=1S/C22H30N2O6/c1-22(2)21(27)19(24-9-13-29-14-10-24)18-16(30-22)5-3-15(20(18)26)4-6-17(25)23-7-11-28-12-8-23/h3-6,19,21,26-27H,7-14H2,1-2H3/b6-4+/t19-,21-/m1/s1
InChIKeyAMAWPOMGKCECTH-KPMVZVDBSA-N
MW418.49 g/mol
LogP1.17
Rot. Bonds3

About (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 7108024) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID7108024
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@@H](N2CCOCC2)[C@H]1O
InChIInChI=1S/C22H30N2O6/c1-22(2)21(27)19(24-9-13-29-14-10-24)18-16(30-22)5-3-15(20(18)26)4-6-17(25)23-7-11-28-12-8-23/h3-6,19,21,26-27H,7-14H2,1-2H3/b6-4+/t19-,21-/m1/s1
InChIKeyAMAWPOMGKCECTH-KPMVZVDBSA-N
XLogP1.17
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

[(3R,4S)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] acetate
CID 6989401
[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 7073239
[(3R,4S)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 6979610
[(3S,4S)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 7567054
[(3S,4R)-5-hydroxy-2,2-dimethyl-4-morpholin-4-ium-4-yl-6-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 7567051
[(3S,4S)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] (2S)-2-methylbutanoate
CID 92846744
[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ium-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 7073238
(3R,4S)-2,2-dimethyl-4-morpholin-4-yl-6-nitro-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620048
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
ethane;(E)-3-(2-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 144503557
3-(2-iodophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 123233908
1-morpholin-4-yl-3-[2-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]phenyl]prop-2-en-1-one
CID 70182746

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 7108024) is (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one is CC1(C)Oc2ccc(/C=C/C(=O)N3CCOCC3)c(O)c2[C@@H](N2CCOCC2)[C@H]1O.
What is the InChIKey of (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is AMAWPOMGKCECTH-KPMVZVDBSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-22(2)21(27)19(24-9-13-29-14-10-24)18-16(30-22)5-3-15(20(18)26)4-6-17(25)23-7-11-28-12-8-23/h3-6,19,21,26-27H,7-14H2,1-2H3/b6-4+/t19-,21-/m1/s1.
What are the key properties of (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 418.49 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R,4R)-3,5-dihydroxy-2,2-dimethyl-4-morpholin-4-yl-3,4-dihydrochromen-6-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 7108024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).