[4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

C31H26N2O5 — CID 6357374

About [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate

[4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (PubChem CID 6357374) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
• PubChem CID: 6357374
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C31H26N2O5/c1-17-8-13-24(18(2)16-17)33-30(36)25-26(31(33)37)28(29(35)21-9-11-22(12-10-21)38-19(3)34)32-15-14-20-6-4-5-7-23(20)27(25)32/h4-16,25-28H,1-3H3/t25-,26+,27+,28-/m0/s1
• InChIKey: BJCWPAGBQNKERY-HFLBTKGNSA-N
• XLogP: 4.63
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate (CID 6357374) is [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1.

What is the InChIKey of [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

The InChIKey is BJCWPAGBQNKERY-HFLBTKGNSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-17-8-13-24(18(2)16-17)33-30(36)25-26(31(33)37)28(29(35)21-9-11-22(12-10-21)38-19(3)34)32-15-14-20-6-4-5-7-23(20)27(25)32/h4-16,25-28H,1-3H3/t25-,26+,27+,28-/m0/s1.

What are the key properties of [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate?

[4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate has a molecular weight of 506.56 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,11S,12R,16S)-14-(2,4-dimethylphenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carbonyl]phenyl] acetate is sourced from PubChem (CID 6357374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).