20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

C27H24N2O3 — CID 134150128

About 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene

20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (PubChem CID 134150128) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.

Molecular Properties

• Compound Name: 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
• PubChem CID: 134150128
• Molecular Formula: C27H24N2O3
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18
• IUPAC Name: 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene
• SMILES: c1ccc(COc2ccc3[nH]c4c(c3c2)CC2c3cc5c(cc3CCN2C4)OCO5)cc1
• InChI: InChI=1S/C27H24N2O3/c1-2-4-17(5-3-1)15-30-19-6-7-23-21(11-19)22-12-25-20-13-27-26(31-16-32-27)10-18(20)8-9-29(25)14-24(22)28-23/h1-7,10-11,13,25,28H,8-9,12,14-16H2
• InChIKey: HLPRSACEXBYGBY-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 46.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?

The IUPAC name of 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene (CID 134150128) is 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene.

What is the SMILES notation for 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?

The canonical SMILES for 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is c1ccc(COc2ccc3[nH]c4c(c3c2)CC2c3cc5c(cc3CCN2C4)OCO5)cc1.

What is the InChIKey of 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?

The InChIKey is HLPRSACEXBYGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-2-4-17(5-3-1)15-30-19-6-7-23-21(11-19)22-12-25-20-13-27-26(31-16-32-27)10-18(20)8-9-29(25)14-24(22)28-23/h1-7,10-11,13,25,28H,8-9,12,14-16H2.

What are the key properties of 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene?

20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene has a molecular weight of 424.50 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-phenylmethoxy-5,7-dioxa-13,16-diazahexacyclo[11.11.0.02,10.04,8.015,23.017,22]tetracosa-2,4(8),9,15(23),17(22),18,20-heptaene is sourced from PubChem (CID 134150128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).