7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene

C27H21N3O3 — CID 175429308

About 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene

7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene (PubChem CID 175429308) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 175429308
• Molecular Formula: C27H21N3O3
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.16
• IUPAC Name: 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene
• SMILES: COc1cc(OC)c2[nH]c3c4[nH]c5ccccc5c4c4c5cccc(OC)c5[nH]c4c3c2c1
• InChI: InChI=1S/C27H21N3O3/c1-31-13-11-16-22-25-21(15-8-6-10-18(32-2)23(15)29-25)20-14-7-4-5-9-17(14)28-26(20)27(22)30-24(16)19(12-13)33-3/h4-12,28-30H,1-3H3
• InChIKey: WFVPGVIMFDWXLX-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 75.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene (CID 175429308) is 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene is COc1cc(OC)c2[nH]c3c4[nH]c5ccccc5c4c4c5cccc(OC)c5[nH]c4c3c2c1.

What is the InChIKey of 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

The InChIKey is WFVPGVIMFDWXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-31-13-11-16-22-25-21(15-8-6-10-18(32-2)23(15)29-25)20-14-7-4-5-9-17(14)28-26(20)27(22)30-24(16)19(12-13)33-3/h4-12,28-30H,1-3H3.

What are the key properties of 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene?

7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene has a molecular weight of 435.48 g/mol, XLogP of 6.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,14,16-trimethoxy-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 175429308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).