(3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

C27H29N3O3 — CID 58223160

About (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 58223160) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 58223160
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1ccc2c(c1)OCC[C@H]2N1CCC/C(=C\c2ccc(-n3cnc(C)c3)c(C)c2)C1=O
• InChI: InChI=1S/C27H29N3O3/c1-18-13-20(6-9-24(18)29-16-19(2)28-17-29)14-21-5-4-11-30(27(21)31)25-10-12-33-26-15-22(32-3)7-8-23(25)26/h6-9,13-17,25H,4-5,10-12H2,1-3H3/b21-14+/t25-/m1/s1
• InChIKey: BCEXDEDJEZJMFQ-GNHCGYKESA-N
• XLogP: 5.03
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one (CID 58223160) is (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is COc1ccc2c(c1)OCC[C@H]2N1CCC/C(=C\c2ccc(-n3cnc(C)c3)c(C)c2)C1=O.

What is the InChIKey of (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is BCEXDEDJEZJMFQ-GNHCGYKESA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-13-20(6-9-24(18)29-16-19(2)28-17-29)14-21-5-4-11-30(27(21)31)25-10-12-33-26-15-22(32-3)7-8-23(25)26/h6-9,13-17,25H,4-5,10-12H2,1-3H3/b21-14+/t25-/m1/s1.

What are the key properties of (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one?

(3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 443.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(4R)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 58223160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).