4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile

C24H18N2O7 — CID 100998992

About 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile

4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile (PubChem CID 100998992) has the molecular formula C24H18N2O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile
• PubChem CID: 100998992
• Molecular Formula: C24H18N2O7
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.11
• IUPAC Name: 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2c(OC)c4occc4c(OC)c32)cc1
• InChI: InChI=1S/C24H18N2O7/c1-28-12-6-4-11(5-7-12)15-14(10-25)23(26)32-20-16(15)24(27)33-21-17(20)18(29-2)13-8-9-31-19(13)22(21)30-3/h4-9,15H,26H2,1-3H3
• InChIKey: AAPWBUMSVKECHF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 130.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile?

The IUPAC name of 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile (CID 100998992) is 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile.

What is the SMILES notation for 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile?

The canonical SMILES for 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2c(OC)c4occc4c(OC)c32)cc1.

What is the InChIKey of 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile?

The InChIKey is AAPWBUMSVKECHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7/c1-28-12-6-4-11(5-7-12)15-14(10-25)23(26)32-20-16(15)24(27)33-21-17(20)18(29-2)13-8-9-31-19(13)22(21)30-3/h4-9,15H,26H2,1-3H3.

What are the key properties of 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile?

4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile has a molecular weight of 446.42 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-11,17-dimethoxy-6-(4-methoxyphenyl)-8-oxo-3,9,13-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),4,10,12(16),14-hexaene-5-carbonitrile is sourced from PubChem (CID 100998992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).