(E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide

C26H29N5O2 — CID 144928024

About (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide

(E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide (PubChem CID 144928024) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
• PubChem CID: 144928024
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide
• SMILES: CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)n1C
• InChI: InChI=1S/C26H29N5O2/c1-28-26(32)22(18-27)17-24-7-8-25(30(24)2)21-4-3-20-16-23(6-5-19(20)15-21)29-9-10-31-11-13-33-14-12-31/h3-8,15-17,29H,9-14H2,1-2H3,(H,28,32)/b22-17+
• InChIKey: JGMFZTIHKRONQN-OQKWZONESA-N
• XLogP: 3.24
• TPSA: 82.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide (CID 144928024) is (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(NCCN4CCOCC4)ccc3c2)n1C.

What is the InChIKey of (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide?

The InChIKey is JGMFZTIHKRONQN-OQKWZONESA-N. The full InChI is InChI=1S/C26H29N5O2/c1-28-26(32)22(18-27)17-24-7-8-25(30(24)2)21-4-3-20-16-23(6-5-19(20)15-21)29-9-10-31-11-13-33-14-12-31/h3-8,15-17,29H,9-14H2,1-2H3,(H,28,32)/b22-17+.

What are the key properties of (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide?

(E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 443.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-methyl-3-[1-methyl-5-[6-(2-morpholin-4-ylethylamino)naphthalen-2-yl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 144928024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).