16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene

C40H48N2O2 — CID 123321373

IUPAC16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene
SMILESCC(C)(C)c1ccc2c(c1)OC1=c3c(c4cc(C5CCC6C(C5)C5CCCC7OC8CCCCC8N6C75)ccc4n3-2)=CCC1
InChIInChI=1S/C40H48N2O2/c1-40(2,3)25-16-19-33-37(22-25)44-36-13-7-9-27-29-21-24(15-18-31(29)42(33)39(27)36)23-14-17-30-28(20-23)26-8-6-12-35-38(26)41(30)32-10-4-5-11-34(32)43-35/h9,15-16,18-19,21-23,26,28,30,32,34-35,38H,4-8,10-14,17,20H2,1-3H3
InChIKeyUIMADFPDOQDREK-UHFFFAOYSA-N
MW588.84 g/mol
LogP7.45
Rot. Bonds1

About 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene

16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene (PubChem CID 123321373) has the molecular formula C40H48N2O2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene.

Molecular Properties

Compound Name16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene
PubChem CID123321373
Molecular FormulaC40H48N2O2
Molecular Weight588.84 g/mol
Exact Mass588.37
IUPAC Name16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene
SMILESCC(C)(C)c1ccc2c(c1)OC1=c3c(c4cc(C5CCC6C(C5)C5CCCC7OC8CCCCC8N6C75)ccc4n3-2)=CCC1
InChIInChI=1S/C40H48N2O2/c1-40(2,3)25-16-19-33-37(22-25)44-36-13-7-9-27-29-21-24(15-18-31(29)42(33)39(27)36)23-14-17-30-28(20-23)26-8-6-12-35-38(26)41(30)32-10-4-5-11-34(32)43-35/h9,15-16,18-19,21-23,26,28,30,32,34-35,38H,4-8,10-14,17,20H2,1-3H3
InChIKeyUIMADFPDOQDREK-UHFFFAOYSA-N
XLogP7.45
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene?
The IUPAC name of 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene (CID 123321373) is 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene.
What is the SMILES notation for 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene?
The canonical SMILES for 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene is CC(C)(C)c1ccc2c(c1)OC1=c3c(c4cc(C5CCC6C(C5)C5CCCC7OC8CCCCC8N6C75)ccc4n3-2)=CCC1.
What is the InChIKey of 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene?
The InChIKey is UIMADFPDOQDREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O2/c1-40(2,3)25-16-19-33-37(22-25)44-36-13-7-9-27-29-21-24(15-18-31(29)42(33)39(27)36)23-14-17-30-28(20-23)26-8-6-12-35-38(26)41(30)32-10-4-5-11-34(32)43-35/h9,15-16,18-19,21-23,26,28,30,32,34-35,38H,4-8,10-14,17,20H2,1-3H3.
What are the key properties of 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene?
16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene has a molecular weight of 588.84 g/mol, XLogP of 7.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-5-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,12(20),14(19),15,17-octaene is sourced from PubChem (CID 123321373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).