4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

C28H27N5O3S — CID 5302158

About 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (PubChem CID 5302158) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
• PubChem CID: 5302158
• Molecular Formula: C28H27N5O3S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.18
• IUPAC Name: 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
• SMILES: COc1ccc(OC)c(C2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C28H27N5O3S/c1-35-15-6-7-20(36-2)16(12-15)22-17(13-29)26-31-25(30)24-21-14-8-10-32(11-9-14)27(21)37-28(24)33(26)18-4-3-5-19(34)23(18)22/h6-7,12,14,22H,3-5,8-11H2,1-2H3,(H2,30,31)
• InChIKey: AGLDTDSKIIMUAB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The IUPAC name of 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (CID 5302158) is 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.

What is the SMILES notation for 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The canonical SMILES for 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is COc1ccc(OC)c(C2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)c1.

What is the InChIKey of 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The InChIKey is AGLDTDSKIIMUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-35-15-6-7-20(36-2)16(12-15)22-17(13-29)26-31-25(30)24-21-14-8-10-32(11-9-14)27(21)37-28(24)33(26)18-4-3-5-19(34)23(18)22/h6-7,12,14,22H,3-5,8-11H2,1-2H3,(H2,30,31).

What are the key properties of 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile has a molecular weight of 513.62 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-8-(2,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is sourced from PubChem (CID 5302158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).