2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide

C30H33N3O6 — CID 123240835

About 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide

2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide (PubChem CID 123240835) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
• PubChem CID: 123240835
• Molecular Formula: C30H33N3O6
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide
• SMILES: CC(=C(C#N)C(=O)NCC1OCC(O)C(O)C1O)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1
• InChI: InChI=1S/C30H33N3O6/c1-18(23(15-31)30(37)32-16-27-29(36)28(35)24(34)17-38-27)25-9-10-26(39-25)21-6-5-20-14-22(8-7-19(20)13-21)33-11-3-2-4-12-33/h5-10,13-14,24,27-29,34-36H,2-4,11-12,16-17H2,1H3,(H,32,37)
• InChIKey: KVJZJAZUVIAEBJ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 139.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?

The IUPAC name of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide (CID 123240835) is 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide.

What is the SMILES notation for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?

The canonical SMILES for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide is CC(=C(C#N)C(=O)NCC1OCC(O)C(O)C1O)c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1.

What is the InChIKey of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?

The InChIKey is KVJZJAZUVIAEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-18(23(15-31)30(37)32-16-27-29(36)28(35)24(34)17-38-27)25-9-10-26(39-25)21-6-5-20-14-22(8-7-19(20)13-21)33-11-3-2-4-12-33/h5-10,13-14,24,27-29,34-36H,2-4,11-12,16-17H2,1H3,(H,32,37).

What are the key properties of 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide?

2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide has a molecular weight of 531.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]but-2-enamide is sourced from PubChem (CID 123240835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).