(2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C31H28N4O3 — CID 164741385

About (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 164741385) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 g/mol. Its IUPAC name is (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

• Compound Name: (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• PubChem CID: 164741385
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• IUPAC Name: (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
• SMILES: O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\CCc1cnccc1[C@H]2c1ccccc1
• InChI: InChI=1S/C31H28N4O3/c36-27-16-19-34-29(30(27)38-21-23-10-4-1-5-11-23)31(37)33-18-9-3-8-14-25-20-32-17-15-26(25)28(35(34)22-33)24-12-6-2-7-13-24/h1-7,9-13,15-17,19-20,28H,8,14,18,21-22H2/b9-3-/t28-/m1/s1
• InChIKey: MKTIKBLQIFRRCO-FBRUBFJNSA-N
• XLogP: 4.47
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The IUPAC name of (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 164741385) is (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

What is the SMILES notation for (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The canonical SMILES for (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C/C=C\CCc1cnccc1[C@H]2c1ccccc1.

What is the InChIKey of (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

The InChIKey is MKTIKBLQIFRRCO-FBRUBFJNSA-N. The full InChI is InChI=1S/C31H28N4O3/c36-27-16-19-34-29(30(27)38-21-23-10-4-1-5-11-23)31(37)33-18-9-3-8-14-25-20-32-17-15-26(25)28(35(34)22-33)24-12-6-2-7-13-24/h1-7,9-13,15-17,19-20,28H,8,14,18,21-22H2/b9-3-/t28-/m1/s1.

What are the key properties of (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?

(2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 504.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 164741385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).