2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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

C31H24N4O4 — CID 3460110

About 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 3460110) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 3460110
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C31H24N4O4/c1-36-21-12-8-19(9-13-21)29-33-30-27-26(20-11-15-24(37-2)25(16-20)38-3)23-14-10-18-6-4-5-7-22(18)28(23)39-31(27)32-17-35(30)34-29/h4-17,26H,1-3H3
• InChIKey: QSKZSCXWRYISCL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 80.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 3460110) is 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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(-c2nc3c4c(ncn3n2)Oc2c(ccc3ccccc23)C4c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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 QSKZSCXWRYISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O4/c1-36-21-12-8-19(9-13-21)29-33-30-27-26(20-11-15-24(37-2)25(16-20)38-3)23-14-10-18-6-4-5-7-22(18)28(23)39-31(27)32-17-35(30)34-29/h4-17,26H,1-3H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 516.56 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-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 3460110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).