5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C32H19N3O — CID 129127949

About 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129127949) has the molecular formula C32H19N3O and a molecular weight of 461.52 g/mol. Its IUPAC name is 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• PubChem CID: 129127949
• Molecular Formula: C32H19N3O
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.15
• IUPAC Name: 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
• SMILES: c1cncc(-c2ccc(-c3ccc4oc5c6ccccc6c6nc7ccccc7n6c5c4c3)cc2)c1
• InChI: InChI=1S/C32H19N3O/c1-2-8-25-24(7-1)31-30(35-28-10-4-3-9-27(28)34-32(25)35)26-18-22(15-16-29(26)36-31)20-11-13-21(14-12-20)23-6-5-17-33-19-23/h1-19H
• InChIKey: JTHIPNLRPRWGHI-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 43.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The IUPAC name of 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129127949) is 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

What is the SMILES notation for 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The canonical SMILES for 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is c1cncc(-c2ccc(-c3ccc4oc5c6ccccc6c6nc7ccccc7n6c5c4c3)cc2)c1.

What is the InChIKey of 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

The InChIKey is JTHIPNLRPRWGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3O/c1-2-8-25-24(7-1)31-30(35-28-10-4-3-9-27(28)34-32(25)35)26-18-22(15-16-29(26)36-31)20-11-13-21(14-12-20)23-6-5-17-33-19-23/h1-19H.

What are the key properties of 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?

5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 461.52 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129127949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).