9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C28H24N4O6 — CID 4600760

About 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 4600760) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

• Compound Name: 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• PubChem CID: 4600760
• Molecular Formula: C28H24N4O6
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
• SMILES: COc1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C28H24N4O6/c1-34-19-9-5-15(11-22(19)36-3)24-18-8-7-17(33)13-21(18)38-28-25(24)27-30-26(31-32(27)14-29-28)16-6-10-20(35-2)23(12-16)37-4/h5-14,24,33H,1-4H3
• InChIKey: NTLSCIIJCFZOKH-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 109.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The IUPAC name of 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 4600760) is 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

What is the SMILES notation for 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The canonical SMILES for 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is COc1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2C4c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

The InChIKey is NTLSCIIJCFZOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-34-19-9-5-15(11-22(19)36-3)24-18-8-7-17(33)13-21(18)38-28-25(24)27-30-26(31-32(27)14-29-28)16-6-10-20(35-2)23(12-16)37-4/h5-14,24,33H,1-4H3.

What are the key properties of 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?

9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 512.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,13-bis(3,4-dimethoxyphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 4600760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).