21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene

C38H22N8O2 — CID 155082252

About 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene

21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene (PubChem CID 155082252) has the molecular formula C38H22N8O2 and a molecular weight of 622.65 g/mol. Its IUPAC name is 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene.

Molecular Properties

• Compound Name: 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene
• PubChem CID: 155082252
• Molecular Formula: C38H22N8O2
• Molecular Weight: 622.65 g/mol
• Exact Mass: 622.19
• IUPAC Name: 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene
• SMILES: Cn1c2ccccc2n2c3ccc4c(oc5nccc(-c6cnc7oc8ccc9c(nc%10n(C)c%11ccccc%11n9%10)c8c7c6)c54)c3nc12
• InChI: InChI=1S/C38H22N8O2/c1-43-23-7-3-5-9-25(23)45-27-13-14-29-31(32(27)41-37(43)45)22-17-19(18-40-35(22)47-29)20-15-16-39-36-30(20)21-11-12-28-33(34(21)48-36)42-38-44(2)24-8-4-6-10-26(24)46(28)38/h3-18H,1-2H3
• InChIKey: BUOGHOONZJWPQR-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 96.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene?

The IUPAC name of 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene (CID 155082252) is 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene.

What is the SMILES notation for 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene?

The canonical SMILES for 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene is Cn1c2ccccc2n2c3ccc4c(oc5nccc(-c6cnc7oc8ccc9c(nc%10n(C)c%11ccccc%11n9%10)c8c7c6)c54)c3nc12.

What is the InChIKey of 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene?

The InChIKey is BUOGHOONZJWPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8O2/c1-43-23-7-3-5-9-25(23)45-27-13-14-29-31(32(27)41-37(43)45)22-17-19(18-40-35(22)47-29)20-15-16-39-36-30(20)21-11-12-28-33(34(21)48-36)42-38-44(2)24-8-4-6-10-26(24)46(28)38/h3-18H,1-2H3.

What are the key properties of 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene?

21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene has a molecular weight of 622.65 g/mol, XLogP of 8.53, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 21-methyl-5-(21-methyl-3-oxa-5,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-8-yl)-9-oxa-7,14,21,23-tetrazahexacyclo[11.10.0.02,10.03,8.014,22.015,20]tricosa-1(13),2(10),3(8),4,6,11,15,17,19,22-decaene is sourced from PubChem (CID 155082252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).