2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C33H42N4O4 — CID 166701271

About 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701271) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 166701271
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: C=C1c2cccc(CCCCN3CCC(C#N)(c4cccc(OC)c4OC)CC3)c2CN1C(CCC=O)C(=O)NC
• InChI: InChI=1S/C33H42N4O4/c1-24-26-12-7-11-25(27(26)22-37(24)29(14-9-21-38)32(39)35-2)10-5-6-18-36-19-16-33(23-34,17-20-36)28-13-8-15-30(40-3)31(28)41-4/h7-8,11-13,15,21,29H,1,5-6,9-10,14,16-20,22H2,2-4H3,(H,35,39)
• InChIKey: XLRMFHFMCPQUNK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701271) is 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is C=C1c2cccc(CCCCN3CCC(C#N)(c4cccc(OC)c4OC)CC3)c2CN1C(CCC=O)C(=O)NC.

What is the InChIKey of 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is XLRMFHFMCPQUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-24-26-12-7-11-25(27(26)22-37(24)29(14-9-21-38)32(39)35-2)10-5-6-18-36-19-16-33(23-34,17-20-36)28-13-8-15-30(40-3)31(28)41-4/h7-8,11-13,15,21,29H,1,5-6,9-10,14,16-20,22H2,2-4H3,(H,35,39).

What are the key properties of 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 558.72 g/mol, XLogP of 4.46, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[4-cyano-4-(2,3-dimethoxyphenyl)piperidin-1-yl]butyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).