5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C42H60N2O2 — CID 77440573

IUPAC5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1cc(C2CCC3C(C2)C2CCCC4OC5CCCCC5N3C42)ccc1C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C42H60N2O2/c1-3-11-37-35(9-1)43-33-21-19-27(23-31(33)29-7-5-13-39(45-37)41(29)43)25-15-17-26(18-16-25)28-20-22-34-32(24-28)30-8-6-14-40-42(30)44(34)36-10-2-4-12-38(36)46-40/h15-18,27-42H,1-14,19-24H2
InChIKeyRNJODCSIJABSKA-UHFFFAOYSA-N
MW624.95 g/mol
LogP8.58
Rot. Bonds2

About 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 77440573) has the molecular formula C42H60N2O2 and a molecular weight of 624.95 g/mol. Its IUPAC name is 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID77440573
Molecular FormulaC42H60N2O2
Molecular Weight624.95 g/mol
Exact Mass624.47
IUPAC Name5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1cc(C2CCC3C(C2)C2CCCC4OC5CCCCC5N3C42)ccc1C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C42H60N2O2/c1-3-11-37-35(9-1)43-33-21-19-27(23-31(33)29-7-5-13-39(45-37)41(29)43)25-15-17-26(18-16-25)28-20-22-34-32(24-28)30-8-6-14-40-42(30)44(34)36-10-2-4-12-38(36)46-40/h15-18,27-42H,1-14,19-24H2
InChIKeyRNJODCSIJABSKA-UHFFFAOYSA-N
XLogP8.58
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.95
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 77440573) is 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is c1cc(C2CCC3C(C2)C2CCCC4OC5CCCCC5N3C42)ccc1C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31.
What is the InChIKey of 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is RNJODCSIJABSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N2O2/c1-3-11-37-35(9-1)43-33-21-19-27(23-31(33)29-7-5-13-39(45-37)41(29)43)25-15-17-26(18-16-25)28-20-22-34-32(24-28)30-8-6-14-40-42(30)44(34)36-10-2-4-12-38(36)46-40/h15-18,27-42H,1-14,19-24H2.
What are the key properties of 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 624.95 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosan-5-yl)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 77440573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).