20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene

C140H84N12O2S2 — CID 157244827

About 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene

20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene (PubChem CID 157244827) has the molecular formula C140H84N12O2S2 and a molecular weight of 2030.43 g/mol. Its IUPAC name is 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene
• PubChem CID: 157244827
• Molecular Formula: C140H84N12O2S2
• Molecular Weight: 2030.43 g/mol
• Exact Mass: 2028.63
• IUPAC Name: 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene
• SMILES: c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6oc5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6sc5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5sc6ccccc6c5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5ccc6oc7ccccc7c6c5c5cccc3c54)cc2)c1
• InChI: InChI=1S/2C35H21N3O.2C35H21N3S/c1-4-13-32-25(8-1)28-19-18-27-26-9-5-12-31-33(26)38(34(27)35(28)39-32)30-11-3-2-10-29(30)37(31)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-31-25(8-1)34-32(39-31)19-18-29-33(34)26-9-5-12-30-35(26)38(29)28-11-3-2-10-27(28)37(30)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-31-27(8-1)33-32(39-31)19-18-26-25-9-5-12-30-34(25)38(35(26)33)29-11-3-2-10-28(29)37(30)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-32-25(8-1)28-19-18-27-26-9-5-12-31-33(26)38(34(27)35(28)39-32)30-11-3-2-10-29(30)37(31)24-16-14-22(15-17-24)23-7-6-20-36-21-23/h4*1-21H
• InChIKey: AVQBPIZQEKAVSJ-UHFFFAOYSA-N
• XLogP: 39.05
• TPSA: 110.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.43
LogP ≤ 5	39.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The IUPAC name of 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene (CID 157244827) is 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene.

What is the SMILES notation for 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The canonical SMILES for 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene is c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6oc5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5c6ccccc6sc5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5c3cccc5c3ccc5sc6ccccc6c5c34)cc2)c1.c1cncc(-c2ccc(N3c4ccccc4-n4c5ccc6oc7ccccc7c6c5c5cccc3c54)cc2)c1.

What is the InChIKey of 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

The InChIKey is AVQBPIZQEKAVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H21N3O.2C35H21N3S/c1-4-13-32-25(8-1)28-19-18-27-26-9-5-12-31-33(26)38(34(27)35(28)39-32)30-11-3-2-10-29(30)37(31)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-31-25(8-1)34-32(39-31)19-18-29-33(34)26-9-5-12-30-35(26)38(29)28-11-3-2-10-27(28)37(30)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-31-27(8-1)33-32(39-31)19-18-26-25-9-5-12-30-34(25)38(35(26)33)29-11-3-2-10-28(29)37(30)24-16-14-22(15-17-24)23-7-6-20-36-21-23;1-4-13-32-25(8-1)28-19-18-27-26-9-5-12-31-33(26)38(34(27)35(28)39-32)30-11-3-2-10-29(30)37(31)24-16-14-22(15-17-24)23-7-6-20-36-21-23/h4*1-21H.

What are the key properties of 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene?

20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene has a molecular weight of 2030.43 g/mol, XLogP of 39.05, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-pyridin-3-ylphenyl)-4-oxa-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;22-(4-pyridin-3-ylphenyl)-10-oxa-15,22-diazaheptacyclo[13.11.1.02,14.03,11.04,9.016,21.023,27]heptacosa-1(27),2(14),3(11),4,6,8,12,16,18,20,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-4-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),5,7,9,12,15(27),16,18,21,23,25-dodecaene;20-(4-pyridin-3-ylphenyl)-10-thia-1,20-diazaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.021,26]heptacosa-2(14),3(11),4,6,8,12,15(27),16,18,21,23,25-dodecaene is sourced from PubChem (CID 157244827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).