(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide

C33H42N4O4 — CID 153371455

About (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide

(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide (PubChem CID 153371455) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
• PubChem CID: 153371455
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide
• SMILES: CCCOCCOCCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C
• InChI: InChI=1S/C33H42N4O4/c1-3-16-39-18-20-41-21-19-40-17-13-35-33(38)29(25-34)24-30-11-12-32(36(30)2)28-8-7-27-23-31(10-9-26(27)22-28)37-14-5-4-6-15-37/h7-12,22-24H,3-6,13-21H2,1-2H3,(H,35,38)/b29-24+
• InChIKey: ZISXFFPJWBQUOO-RMLRFSFXSA-N
• XLogP: 5.32
• TPSA: 88.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide (CID 153371455) is (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide is CCCOCCOCCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)n1C.

What is the InChIKey of (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide?

The InChIKey is ZISXFFPJWBQUOO-RMLRFSFXSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-3-16-39-18-20-41-21-19-40-17-13-35-33(38)29(25-34)24-30-11-12-32(36(30)2)28-8-7-27-23-31(10-9-26(27)22-28)37-14-5-4-6-15-37/h7-12,22-24H,3-6,13-21H2,1-2H3,(H,35,38)/b29-24+.

What are the key properties of (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide?

(E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide has a molecular weight of 558.72 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[1-methyl-5-(6-piperidin-1-ylnaphthalen-2-yl)pyrrol-2-yl]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 153371455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).