2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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

C35H26N4O4 — CID 4922070

About 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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

2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 4922070) has the molecular formula C35H26N4O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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: 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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: 4922070
• Molecular Formula: C35H26N4O4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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(C2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccc6ccccc6c5)nc4c32)cc1OC
• InChI: InChI=1S/C35H26N4O4/c1-40-27-15-13-24(18-29(27)41-2)31-32-26-10-6-5-8-22(26)12-16-28(32)43-35-33(31)34-37-30(38-39(34)20-36-35)19-42-25-14-11-21-7-3-4-9-23(21)17-25/h3-18,20,31H,19H2,1-2H3
• InChIKey: JQCXWLMIMAYIIX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 80.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 4922070) is 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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(C2c3c(ccc4ccccc34)Oc3ncn4nc(COc5ccc6ccccc6c5)nc4c32)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 JQCXWLMIMAYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O4/c1-40-27-15-13-24(18-29(27)41-2)31-32-26-10-6-5-8-22(26)12-16-28(32)43-35-33(31)34-37-30(38-39(34)20-36-35)19-42-25-14-11-21-7-3-4-9-23(21)17-25/h3-18,20,31H,19H2,1-2H3.

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

2-(3,4-dimethoxyphenyl)-6-(naphthalen-2-yloxymethyl)-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 566.62 g/mol, XLogP of 7.31, 6 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-(naphthalen-2-yloxymethyl)-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 4922070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).