4-amino-8-(4-methoxyphenyl)-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

C27H25N5O2S — CID 5302768

About 4-amino-8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 5302768) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-amino-8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 5302768
• Molecular Formula: C27H25N5O2S
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-amino-8-(4-methoxyphenyl)-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(C2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C27H25N5O2S/c1-34-16-7-5-14(6-8-16)20-17(13-28)25-30-24(29)23-21-15-9-11-31(12-10-15)26(21)35-27(23)32(25)18-3-2-4-19(33)22(18)20/h5-8,15,20H,2-4,9-12H2,1H3,(H2,29,30)
• InChIKey: CDZRIMKGDBHFRP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 5302768) is 4-amino-8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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(C2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)cc1.

What is the InChIKey of 4-amino-8-(4-methoxyphenyl)-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 CDZRIMKGDBHFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-34-16-7-5-14(6-8-16)20-17(13-28)25-30-24(29)23-21-15-9-11-31(12-10-15)26(21)35-27(23)32(25)18-3-2-4-19(33)22(18)20/h5-8,15,20H,2-4,9-12H2,1H3,(H2,29,30).

What are the key properties of 4-amino-8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 483.60 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-8-(4-methoxyphenyl)-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 5302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).