3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one

C27H29N3O2 — CID 66960918

IUPAC3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
SMILESCOc1cc(C=C2CCCN(C3(C)Cc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29N3O2/c1-19-17-29(18-28-19)24-11-10-20(14-25(24)32-3)13-21-9-6-12-30(26(21)31)27(2)15-22-7-4-5-8-23(22)16-27/h4-5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-3H3
InChIKeyZVMJBNWUWJOYQU-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.75
Rot. Bonds4

About 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one

3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one (PubChem CID 66960918) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
PubChem CID66960918
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one
SMILESCOc1cc(C=C2CCCN(C3(C)Cc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H29N3O2/c1-19-17-29(18-28-19)24-11-10-20(14-25(24)32-3)13-21-9-6-12-30(26(21)31)27(2)15-22-7-4-5-8-23(22)16-27/h4-5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-3H3
InChIKeyZVMJBNWUWJOYQU-UHFFFAOYSA-N
XLogP4.75
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 91116302
(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
8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3-pyridin-2-yl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 76798099
(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
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-1-(3-methylphenyl)ethyl]piperidin-2-one
CID 59170902
(3E)-1-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170682
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
1-(2,2-dimethoxy-2-pyridin-4-ylethyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 67067335
(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
(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carboperoxoic acid
CID 143988006

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one?
The IUPAC name of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one (CID 66960918) is 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one.
What is the SMILES notation for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one?
The canonical SMILES for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one is COc1cc(C=C2CCCN(C3(C)Cc4ccccc4C3)C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one?
The InChIKey is ZVMJBNWUWJOYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-17-29(18-28-19)24-11-10-20(14-25(24)32-3)13-21-9-6-12-30(26(21)31)27(2)15-22-7-4-5-8-23(22)16-27/h4-5,7-8,10-11,13-14,17-18H,6,9,12,15-16H2,1-3H3.
What are the key properties of 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one?
3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one has a molecular weight of 427.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-(2-methyl-1,3-dihydroinden-2-yl)piperidin-2-one is sourced from PubChem (CID 66960918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).