(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H22N2O6 — CID 6357678

About (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6357678) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6357678
• Molecular Formula: C27H22N2O6
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.15
• IUPAC Name: (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c1
• InChI: InChI=1S/C27H22N2O6/c1-33-16-9-10-19(34-2)18(14-16)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-35-20)28-12-11-15-6-3-4-7-17(15)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23+,24-/m0/s1
• InChIKey: CSJAVUDXEOWLEA-KEZOAJOQSA-N
• XLogP: 3.70
• TPSA: 89.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6357678) is (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c1.

What is the InChIKey of (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is CSJAVUDXEOWLEA-KEZOAJOQSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-33-16-9-10-19(34-2)18(14-16)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-35-20)28-12-11-15-6-3-4-7-17(15)23(21)28/h3-14,21-24H,1-2H3/t21-,22+,23+,24-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 470.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-14-(2,5-dimethoxyphenyl)-11-(furan-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6357678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).