(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide

C31H37N3O6 — CID 130375191

About (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide

(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide (PubChem CID 130375191) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide
• PubChem CID: 130375191
• Molecular Formula: C31H37N3O6
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.27
• IUPAC Name: (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide
• SMILES: CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)C(=O)NC[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)o3)ccc2c1
• InChI: InChI=1S/C31H37N3O6/c1-4-12-34(13-5-2)23-9-8-20-14-22(7-6-21(20)15-23)27-11-10-26(40-27)19(3)24(16-32)31(38)33-17-28-30(37)29(36)25(35)18-39-28/h6-11,14-15,25,28-30,35-37H,4-5,12-13,17-18H2,1-3H3,(H,33,38)/b24-19+/t25-,28+,29+,30+/m0/s1
• InChIKey: ZPGXAIBFZGVEJN-INEJMIKWSA-N
• XLogP: 3.62
• TPSA: 139.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	3.62
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 (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide (CID 130375191) is (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide is CCCN(CCC)c1ccc2cc(-c3ccc(/C(C)=C(\C#N)C(=O)NC[C@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)o3)ccc2c1.

What is the InChIKey of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide?

The InChIKey is ZPGXAIBFZGVEJN-INEJMIKWSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-4-12-34(13-5-2)23-9-8-20-14-22(7-6-21(20)15-23)27-11-10-26(40-27)19(3)24(16-32)31(38)33-17-28-30(37)29(36)25(35)18-39-28/h6-11,14-15,25,28-30,35-37H,4-5,12-13,17-18H2,1-3H3,(H,33,38)/b24-19+/t25-,28+,29+,30+/m0/s1.

What are the key properties of (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide?

(E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide has a molecular weight of 547.65 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 130375191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).