5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene

C22H25NO — CID 75164329

IUPAC5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene
SMILESCCCN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OC(C)C2
InChIInChI=1S/C22H25NO/c1-3-10-23-11-9-15-5-4-6-18-20(15)19(23)13-16-7-8-17-12-14(2)24-22(17)21(16)18/h4-8,14,19H,3,9-13H2,1-2H3
InChIKeyXDXXFKBJGQZICX-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.54
Rot. Bonds2

About 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene

5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene (PubChem CID 75164329) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene.

Molecular Properties

Compound Name5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene
PubChem CID75164329
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene
SMILESCCCN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OC(C)C2
InChIInChI=1S/C22H25NO/c1-3-10-23-11-9-15-5-4-6-18-20(15)19(23)13-16-7-8-17-12-14(2)24-22(17)21(16)18/h4-8,14,19H,3,9-13H2,1-2H3
InChIKeyXDXXFKBJGQZICX-UHFFFAOYSA-N
XLogP4.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene?
The IUPAC name of 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene (CID 75164329) is 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene.
What is the SMILES notation for 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene?
The canonical SMILES for 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene is CCCN1CCc2cccc3c2C1Cc1ccc2c(c1-3)OC(C)C2.
What is the InChIKey of 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene?
The InChIKey is XDXXFKBJGQZICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-3-10-23-11-9-15-5-4-6-18-20(15)19(23)13-16-7-8-17-12-14(2)24-22(17)21(16)18/h4-8,14,19H,3,9-13H2,1-2H3.
What are the key properties of 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene?
5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene has a molecular weight of 319.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-13-propyl-4-oxa-13-azapentacyclo[10.7.1.02,10.03,7.016,20]icosa-1(19),2(10),3(7),8,16(20),17-hexaene is sourced from PubChem (CID 75164329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).