5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C21H35NO2 — CID 77440561

IUPAC5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCOC1CCC2C(C1)C1CC(C)CC3OC4CC(C)CCC4N2C31
InChIInChI=1S/C21H35NO2/c1-12-4-6-18-19(9-12)24-20-10-13(2)8-16-15-11-14(23-3)5-7-17(15)22(18)21(16)20/h12-21H,4-11H2,1-3H3
InChIKeyQCMKGQAWDZWIGP-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.86
Rot. Bonds1

About 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 77440561) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID77440561
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESCOC1CCC2C(C1)C1CC(C)CC3OC4CC(C)CCC4N2C31
InChIInChI=1S/C21H35NO2/c1-12-4-6-18-19(9-12)24-20-10-13(2)8-16-15-11-14(23-3)5-7-17(15)22(18)21(16)20/h12-21H,4-11H2,1-3H3
InChIKeyQCMKGQAWDZWIGP-UHFFFAOYSA-N
XLogP3.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 77440561) is 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is COC1CCC2C(C1)C1CC(C)CC3OC4CC(C)CCC4N2C31.
What is the InChIKey of 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is QCMKGQAWDZWIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-12-4-6-18-19(9-12)24-20-10-13(2)8-16-15-11-14(23-3)5-7-17(15)22(18)21(16)20/h12-21H,4-11H2,1-3H3.
What are the key properties of 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 333.52 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-10,16-dimethyl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 77440561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).