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

About 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

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 (PubChem CID 91000841) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	91000841
Molecular Formula	C26H27N3O3
Molecular Weight	429.52 g/mol
Exact Mass	429.21
IUPAC Name	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
SMILES	COc1cc(C=C2CCCN([C@H]3Cc4ccccc4[C@@H]3O)C2=O)ccc1-n1cnc(C)c1
InChI	InChI=1S/C26H27N3O3/c1-17-15-28(16-27-17)22-10-9-18(13-24(22)32-2)12-20-7-5-11-29(26(20)31)23-14-19-6-3-4-8-21(19)25(23)30/h3-4,6,8-10,12-13,15-16,23,25,30H,5,7,11,14H2,1-2H3/t23-,25-/m0/s1
InChIKey	FXFUOJFRKRXXPB-ZCYQVOJMSA-N
XLogP	3.85
TPSA	67.59 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C=C2CCCN([C@H]3Cc4ccccc4[C@@H]3O)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 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?

The InChIKey is FXFUOJFRKRXXPB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-15-28(16-27-17)22-10-9-18(13-24(22)32-2)12-20-7-5-11-29(26(20)31)23-14-19-6-3-4-8-21(19)25(23)30/h3-4,6,8-10,12-13,15-16,23,25,30H,5,7,11,14H2,1-2H3/t23-,25-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 429.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91000841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).