(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C28H25N4O4- — CID 163138255

About (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 163138255) has the molecular formula C28H25N4O4- and a molecular weight of 481.53 g/mol. Its IUPAC name is (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

• Compound Name: (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• PubChem CID: 163138255
• Molecular Formula: C28H25N4O4-
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.19
• IUPAC Name: (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• SMILES: CCc1ccc(C2CN3C(=O)N(c4ccc(N([O-])O)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
• InChI: InChI=1S/C28H25N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29,35H,3,16H2,1-2H3/q-1/t22?,28-/m0/s1
• InChIKey: FULQMFJTENIELV-WNWQKLGWSA-N
• XLogP: 5.25
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The IUPAC name of (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 163138255) is (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

What is the SMILES notation for (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The canonical SMILES for (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCc1ccc(C2CN3C(=O)N(c4ccc(N([O-])O)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1.

What is the InChIKey of (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

The InChIKey is FULQMFJTENIELV-WNWQKLGWSA-N. The full InChI is InChI=1S/C28H25N4O4/c1-3-17-8-10-18(11-9-17)22-16-30-27(34)31(19-12-14-20(15-13-19)32(35)36)26(33)28(30,2)25-24(22)21-6-4-5-7-23(21)29-25/h4-15,22,29,35H,3,16H2,1-2H3/q-1/t22?,28-/m0/s1.

What are the key properties of (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?

(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 481.53 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 163138255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).