4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine

C42H39N3O6 — CID 15519182

IUPAC4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
SMILESCOc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2
InChIInChI=1S/C42H39N3O6/c1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h4-15,19-24H,16-18,25-27H2,1-3H3
InChIKeyOQIOJLYVBDRDLC-UHFFFAOYSA-N
MW681.79 g/mol
LogP7.72
Rot. Bonds12

About 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine

4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine (PubChem CID 15519182) has the molecular formula C42H39N3O6 and a molecular weight of 681.79 g/mol. Its IUPAC name is 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine.

Molecular Properties

Compound Name4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
PubChem CID15519182
Molecular FormulaC42H39N3O6
Molecular Weight681.79 g/mol
Exact Mass681.28
IUPAC Name4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine
SMILESCOc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2
InChIInChI=1S/C42H39N3O6/c1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h4-15,19-24H,16-18,25-27H2,1-3H3
InChIKeyOQIOJLYVBDRDLC-UHFFFAOYSA-N
XLogP7.72
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.79
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The IUPAC name of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine (CID 15519182) is 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine.
What is the SMILES notation for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The canonical SMILES for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine is COc1cc2c(cc1OCc1ccncc1)Cc1cc(OC)c(OCc3ccncc3)cc1Cc1cc(OC)c(OCc3ccncc3)cc1C2.
What is the InChIKey of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
The InChIKey is OQIOJLYVBDRDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O6/c1-46-37-19-31-16-35-23-41(50-26-29-6-12-44-13-7-29)39(48-3)21-33(35)18-36-24-42(51-27-30-8-14-45-15-9-30)38(47-2)20-32(36)17-34(31)22-40(37)49-25-28-4-10-43-11-5-28/h4-15,19-24H,16-18,25-27H2,1-3H3.
What are the key properties of 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine?
4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine has a molecular weight of 681.79 g/mol, XLogP of 7.72, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,13,20-trimethoxy-12,19-bis(pyridin-4-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]pyridine is sourced from PubChem (CID 15519182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).