2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide

C32H32N4O3 — CID 40825844

About 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide

2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide (PubChem CID 40825844) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide
• PubChem CID: 40825844
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O
• InChI: InChI=1S/C32H32N4O3/c1-18(2)20-13-15-21(16-14-20)29-28-24(22-9-5-7-11-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-12-8-6-10-23(26)30(37)33-19(3)4/h5-16,18-19,27,29,34H,17H2,1-4H3,(H,33,37)/t27-,29-/m0/s1
• InChIKey: SOOKEHKHXDIASM-YTMVLYRLSA-N
• XLogP: 5.91
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide (CID 40825844) is 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O.

What is the InChIKey of 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide?

The InChIKey is SOOKEHKHXDIASM-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-18(2)20-13-15-21(16-14-20)29-28-24(22-9-5-7-11-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-12-8-6-10-23(26)30(37)33-19(3)4/h5-16,18-19,27,29,34H,17H2,1-4H3,(H,33,37)/t27-,29-/m0/s1.

What are the key properties of 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide?

2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide has a molecular weight of 520.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 40825844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).