13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

C20H21N3O — CID 58435576

IUPAC13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCCCn1nnc2c1-c1ccccc1C(OC)Cc1ccccc1-2
InChIInChI=1S/C20H21N3O/c1-3-12-23-20-17-11-7-6-10-16(17)18(24-2)13-14-8-4-5-9-15(14)19(20)21-22-23/h4-11,18H,3,12-13H2,1-2H3
InChIKeyLFJFTRUDCGLWHJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.27
Rot. Bonds3

About 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene

13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (PubChem CID 58435576) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
PubChem CID58435576
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
SMILESCCCn1nnc2c1-c1ccccc1C(OC)Cc1ccccc1-2
InChIInChI=1S/C20H21N3O/c1-3-12-23-20-17-11-7-6-10-16(17)18(24-2)13-14-8-4-5-9-15(14)19(20)21-22-23/h4-11,18H,3,12-13H2,1-2H3
InChIKeyLFJFTRUDCGLWHJ-UHFFFAOYSA-N
XLogP4.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The IUPAC name of 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene (CID 58435576) is 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene.
What is the SMILES notation for 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The canonical SMILES for 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is CCCn1nnc2c1-c1ccccc1C(OC)Cc1ccccc1-2.
What is the InChIKey of 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
The InChIKey is LFJFTRUDCGLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-3-12-23-20-17-11-7-6-10-16(17)18(24-2)13-14-8-4-5-9-15(14)19(20)21-22-23/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene?
13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene has a molecular weight of 319.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene is sourced from PubChem (CID 58435576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).