(10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C29H27N3O2 — CID 25427074

About (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 25427074) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• PubChem CID: 25427074
• Molecular Formula: C29H27N3O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.21
• IUPAC Name: (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• SMILES: Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C(C)C)cc4)N3C2=O)c1
• InChI: InChI=1S/C29H27N3O2/c1-17(2)19-11-13-20(14-12-19)27-26-23(22-9-4-5-10-24(22)30-26)16-25-28(33)31(29(34)32(25)27)21-8-6-7-18(3)15-21/h4-15,17,25,27,30H,16H2,1-3H3/t25-,27-/m0/s1
• InChIKey: WAVGGBXCHKUNRA-BDYUSTAISA-N
• XLogP: 6.08
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The IUPAC name of (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 25427074) is (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

What is the SMILES notation for (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The canonical SMILES for (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(C(C)C)cc4)N3C2=O)c1.

What is the InChIKey of (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

The InChIKey is WAVGGBXCHKUNRA-BDYUSTAISA-N. The full InChI is InChI=1S/C29H27N3O2/c1-17(2)19-11-13-20(14-12-19)27-26-23(22-9-4-5-10-24(22)30-26)16-25-28(33)31(29(34)32(25)27)21-8-6-7-18(3)15-21/h4-15,17,25,27,30H,16H2,1-3H3/t25-,27-/m0/s1.

What are the key properties of (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?

(10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 449.55 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,15S)-13-(3-methylphenyl)-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 25427074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).