(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C31H24N4O4 — CID 40955207

About (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 40955207) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 40955207
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1OC
• InChI: InChI=1S/C31H24N4O4/c1-36-23-14-13-20(16-25(23)37-2)27-28-22-11-7-6-8-19(22)12-15-24(28)39-31-29(27)30-33-26(34-35(30)18-32-31)17-38-21-9-4-3-5-10-21/h3-16,18,27H,17H2,1-2H3/t27-/m0/s1
• InChIKey: HHEVKORZBMUWPE-MHZLTWQESA-N
• XLogP: 6.16
• TPSA: 80.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 40955207) is (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is COc1ccc([C@H]2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccccc5)nc4c32)cc1OC.

What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is HHEVKORZBMUWPE-MHZLTWQESA-N. The full InChI is InChI=1S/C31H24N4O4/c1-36-23-14-13-20(16-25(23)37-2)27-28-22-11-7-6-8-19(22)12-15-24(28)39-31-29(27)30-33-26(34-35(30)18-32-31)17-38-21-9-4-3-5-10-21/h3-16,18,27H,17H2,1-2H3/t27-/m0/s1.

What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

(2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 516.56 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dimethoxyphenyl)-6-(phenoxymethyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 40955207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).