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

C28H26N2O5 — CID 124768581

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

(1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124768581) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124768581
• Molecular Formula: C28H26N2O5
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.18
• IUPAC Name: (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C28H26N2O5/c31-26(17-10-11-20-21(14-17)35-15-34-20)25-23-22(24-19-9-5-4-6-16(19)12-13-29(24)25)27(32)30(28(23)33)18-7-2-1-3-8-18/h4-6,9-14,18,22-25H,1-3,7-8,15H2/t22-,23-,24+,25+/m1/s1
• InChIKey: XDTVKLGGNGEFCO-NGSHPTGOSA-N
• XLogP: 3.94
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124768581) is (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-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 (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12.

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

The InChIKey is XDTVKLGGNGEFCO-NGSHPTGOSA-N. The full InChI is InChI=1S/C28H26N2O5/c31-26(17-10-11-20-21(14-17)35-15-34-20)25-23-22(24-19-9-5-4-6-16(19)12-13-29(24)25)27(32)30(28(23)33)18-7-2-1-3-8-18/h4-6,9-14,18,22-25H,1-3,7-8,15H2/t22-,23-,24+,25+/m1/s1.

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

(1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 470.53 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-cyclohexyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124768581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).