(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C22H29N5O3 — CID 108815566

About (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815566) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• PubChem CID: 108815566
• Molecular Formula: C22H29N5O3
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.23
• IUPAC Name: (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
• SMILES: COc1ccccc1N1CCN(/C=C(/C#N)C(=O)NCCCN2CCCC2=O)CC1
• InChI: InChI=1S/C22H29N5O3/c1-30-20-7-3-2-6-19(20)26-14-12-25(13-15-26)17-18(16-23)22(29)24-9-5-11-27-10-4-8-21(27)28/h2-3,6-7,17H,4-5,8-15H2,1H3,(H,24,29)/b18-17-
• InChIKey: LQLKILHYPDHLEK-ZCXUNETKSA-N
• XLogP: 1.35
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815566) is (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is COc1ccccc1N1CCN(/C=C(/C#N)C(=O)NCCCN2CCCC2=O)CC1.

What is the InChIKey of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

The InChIKey is LQLKILHYPDHLEK-ZCXUNETKSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-30-20-7-3-2-6-19(20)26-14-12-25(13-15-26)17-18(16-23)22(29)24-9-5-11-27-10-4-8-21(27)28/h2-3,6-7,17H,4-5,8-15H2,1H3,(H,24,29)/b18-17-.

What are the key properties of (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?

(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).