(1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C29H21N3O8 — CID 6358156

About (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 6358156) has the molecular formula C29H21N3O8 and a molecular weight of 539.50 g/mol. Its IUPAC name is (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-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)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 6358156
• Molecular Formula: C29H21N3O8
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.13
• IUPAC Name: (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H21N3O8/c1-38-20-9-7-17(32(36)37)13-19(20)31-28(34)23-24(29(31)35)26(27(33)16-6-8-21-22(12-16)40-14-39-21)30-11-10-15-4-2-3-5-18(15)25(23)30/h2-13,23-26H,14H2,1H3/t23-,24+,25+,26-/m0/s1
• InChIKey: VDCXPRKVHGNAEK-QUMGSSFMSA-N
• XLogP: 3.73
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-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)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 6358156) is (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-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)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-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)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@@H]2C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is VDCXPRKVHGNAEK-QUMGSSFMSA-N. The full InChI is InChI=1S/C29H21N3O8/c1-38-20-9-7-17(32(36)37)13-19(20)31-28(34)23-24(29(31)35)26(27(33)16-6-8-21-22(12-16)40-14-39-21)30-11-10-15-4-2-3-5-18(15)25(23)30/h2-13,23-26H,14H2,1H3/t23-,24+,25+,26-/m0/s1.

What are the key properties of (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 539.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16S)-11-(1,3-benzodioxole-5-carbonyl)-14-(2-methoxy-5-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 6358156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).