4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile

C28H29N5O2 — CID 91264675

About 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile

4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile (PubChem CID 91264675) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile
• PubChem CID: 91264675
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile
• SMILES: COc1cc(C=C2CCCN([C@H]3CCN(c4ccc(C#N)cc4)C3)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C28H29N5O2/c1-20-17-32(19-30-20)26-10-7-22(15-27(26)35-2)14-23-4-3-12-33(28(23)34)25-11-13-31(18-25)24-8-5-21(16-29)6-9-24/h5-10,14-15,17,19,25H,3-4,11-13,18H2,1-2H3/t25-/m0/s1
• InChIKey: MRBKSCNVWMERNZ-VWLOTQADSA-N
• XLogP: 4.35
• TPSA: 74.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile (CID 91264675) is 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile is COc1cc(C=C2CCCN([C@H]3CCN(c4ccc(C#N)cc4)C3)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile?

The InChIKey is MRBKSCNVWMERNZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20-17-32(19-30-20)26-10-7-22(15-27(26)35-2)14-23-4-3-12-33(28(23)34)25-11-13-31(18-25)24-8-5-21(16-29)6-9-24/h5-10,14-15,17,19,25H,3-4,11-13,18H2,1-2H3/t25-/m0/s1.

What are the key properties of 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile?

4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 91264675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).