(2S)-6-(3,4-dimethoxyphenyl)-2-(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 40969423

About (2S)-6-(3,4-dimethoxyphenyl)-2-(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

(2S)-6-(3,4-dimethoxyphenyl)-2-(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 40969423) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S)-6-(3,4-dimethoxyphenyl)-2-(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: (2S)-6-(3,4-dimethoxyphenyl)-2-(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: 40969423
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: (2S)-6-(3,4-dimethoxyphenyl)-2-(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([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1
• InChI: InChI=1S/C31H24N4O4/c1-36-21-12-8-19(9-13-21)26-23-14-10-18-6-4-5-7-22(18)28(23)39-31-27(26)30-33-29(34-35(30)17-32-31)20-11-15-24(37-2)25(16-20)38-3/h4-17,26H,1-3H3/t26-/m0/s1
• InChIKey: QGKUXXPOOBVIDM-SANMLTNESA-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 (2S)-6-(3,4-dimethoxyphenyl)-2-(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 (2S)-6-(3,4-dimethoxyphenyl)-2-(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 40969423) is (2S)-6-(3,4-dimethoxyphenyl)-2-(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 (2S)-6-(3,4-dimethoxyphenyl)-2-(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 (2S)-6-(3,4-dimethoxyphenyl)-2-(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([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccc(OC)c(OC)c5)nc4c32)cc1.

What is the InChIKey of (2S)-6-(3,4-dimethoxyphenyl)-2-(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 QGKUXXPOOBVIDM-SANMLTNESA-N. The full InChI is InChI=1S/C31H24N4O4/c1-36-21-12-8-19(9-13-21)26-23-14-10-18-6-4-5-7-22(18)28(23)39-31-27(26)30-33-29(34-35(30)17-32-31)20-11-15-24(37-2)25(16-20)38-3/h4-17,26H,1-3H3/t26-/m0/s1.

What are the key properties of (2S)-6-(3,4-dimethoxyphenyl)-2-(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?

(2S)-6-(3,4-dimethoxyphenyl)-2-(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 (2S)-6-(3,4-dimethoxyphenyl)-2-(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 40969423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).