(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C31H27N3O6 — CID 6580619

About (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 6580619) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 6580619
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c4ccccc4C=C[C@H]32)cc1
• InChI: InChI=1S/C31H27N3O6/c1-2-3-17-40-23-14-12-21(13-15-23)32-30(36)26-25-16-11-19-7-4-5-10-24(19)33(25)28(27(26)31(32)37)29(35)20-8-6-9-22(18-20)34(38)39/h4-16,18,25-28H,2-3,17H2,1H3/t25-,26+,27-,28+/m1/s1
• InChIKey: CMICDHUVEMGCEC-GCFVYEKYSA-N
• XLogP: 5.05
• TPSA: 110.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 6580619) is (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)N2c4ccccc4C=C[C@H]32)cc1.

What is the InChIKey of (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is CMICDHUVEMGCEC-GCFVYEKYSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-2-3-17-40-23-14-12-21(13-15-23)32-30(36)26-25-16-11-19-7-4-5-10-24(19)33(25)28(27(26)31(32)37)29(35)20-8-6-9-22(18-20)34(38)39/h4-16,18,25-28H,2-3,17H2,1H3/t25-,26+,27-,28+/m1/s1.

What are the key properties of (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 537.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11R,15R,16S)-13-(4-butoxyphenyl)-16-(3-nitrobenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 6580619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).