2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C32H26N4O5 — CID 3824528

About 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 3824528) has the molecular formula C32H26N4O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 3824528
• Molecular Formula: C32H26N4O5
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.19
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1OC
• InChI: InChI=1S/C32H26N4O5/c1-37-23-10-6-7-11-25(23)40-17-27-34-31-29-28(20-13-15-24(38-2)26(16-20)39-3)22-14-12-19-8-4-5-9-21(19)30(22)41-32(29)33-18-36(31)35-27/h4-16,18,28H,17H2,1-3H3
• InChIKey: HAMJUIFORZSTOA-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 89.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 3824528) is 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(COc5ccccc5OC)nc4c32)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is HAMJUIFORZSTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5/c1-37-23-10-6-7-11-25(23)40-17-27-34-31-29-28(20-13-15-24(38-2)26(16-20)39-3)22-14-12-19-8-4-5-9-21(19)30(22)41-32(29)33-18-36(31)35-27/h4-16,18,28H,17H2,1-3H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 546.58 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 3824528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).