5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile

C47H41N9O5 — CID 66888178

About 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile

5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile (PubChem CID 66888178) has the molecular formula C47H41N9O5 and a molecular weight of 811.90 g/mol. Its IUPAC name is 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile
• PubChem CID: 66888178
• Molecular Formula: C47H41N9O5
• Molecular Weight: 811.90 g/mol
• Exact Mass: 811.32
• IUPAC Name: 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1.O=c1[nH]ccc2c(-c3ccoc3)cnc(Nc3ccc(N4CCOCC4)cc3)c12
• InChI: InChI=1S/C25H21N5O2.C22H20N4O3/c26-16-18-3-1-2-4-21(18)22-15-17-9-10-27-25(31)23(17)24(29-22)28-19-5-7-20(8-6-19)30-11-13-32-14-12-30;27-22-20-18(5-7-23-22)19(15-6-10-29-14-15)13-24-21(20)25-16-1-3-17(4-2-16)26-8-11-28-12-9-26/h1-10,15H,11-14H2,(H,27,31)(H,28,29);1-7,10,13-14H,8-9,11-12H2,(H,23,27)(H,24,25)
• InChIKey: BLYQRKRQIMVGJW-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 177.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.90
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile?

The IUPAC name of 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile (CID 66888178) is 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile.

What is the SMILES notation for 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile?

The canonical SMILES for 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile is N#Cc1ccccc1-c1cc2cc[nH]c(=O)c2c(Nc2ccc(N3CCOCC3)cc2)n1.O=c1[nH]ccc2c(-c3ccoc3)cnc(Nc3ccc(N4CCOCC4)cc3)c12.

What is the InChIKey of 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile?

The InChIKey is BLYQRKRQIMVGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2.C22H20N4O3/c26-16-18-3-1-2-4-21(18)22-15-17-9-10-27-25(31)23(17)24(29-22)28-19-5-7-20(8-6-19)30-11-13-32-14-12-30;27-22-20-18(5-7-23-22)19(15-6-10-29-14-15)13-24-21(20)25-16-1-3-17(4-2-16)26-8-11-28-12-9-26/h1-10,15H,11-14H2,(H,27,31)(H,28,29);1-7,10,13-14H,8-9,11-12H2,(H,23,27)(H,24,25).

What are the key properties of 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile?

5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile has a molecular weight of 811.90 g/mol, XLogP of 7.81, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-3-yl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one;2-[1-(4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]benzonitrile is sourced from PubChem (CID 66888178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).