1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C26H27N3O3 — CID 91116302

IUPAC1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN([C@H]3COc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(17-27-18)23-10-9-19(13-25(23)31-2)12-21-7-5-11-29(26(21)30)22-14-20-6-3-4-8-24(20)32-16-22/h3-4,6,8-10,12-13,15,17,22H,5,7,11,14,16H2,1-2H3/t22-/m1/s1
InChIKeyLDGFYPXQFRFBAB-JOCHJYFZSA-N
MW429.52 g/mol
LogP4.20
Rot. Bonds4

About 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 91116302) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID91116302
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCOc1cc(C=C2CCCN([C@H]3COc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H27N3O3/c1-18-15-28(17-27-18)23-10-9-19(13-25(23)31-2)12-21-7-5-11-29(26(21)30)22-14-20-6-3-4-8-24(20)32-16-22/h3-4,6,8-10,12-13,15,17,22H,5,7,11,14,16H2,1-2H3/t22-/m1/s1
InChIKeyLDGFYPXQFRFBAB-JOCHJYFZSA-N
XLogP4.20
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 91000841
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
CID 66960918
(3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 70796691
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-4-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
CID 90966260
(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 158794853
4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile
CID 91264675
(4S)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-phenyl-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123814568
1-[(3S,4S)-1-(4-fluorophenyl)-4-hydroxypyrrolidin-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90766836
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-morpholin-4-yl-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
CID 91507206
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259
(4S)-4-benzyl-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 123346936

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 91116302) is 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1cc(C=C2CCCN([C@H]3COc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is LDGFYPXQFRFBAB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-15-28(17-27-18)23-10-9-19(13-25(23)31-2)12-21-7-5-11-29(26(21)30)22-14-20-6-3-4-8-24(20)32-16-22/h3-4,6,8-10,12-13,15,17,22H,5,7,11,14,16H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 429.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 91116302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).