11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

C14H17N3O2 — CID 68605698

IUPAC11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCCCCCc1cn2c(n1)oc1ncc(OC)cc12
InChIInChI=1S/C14H17N3O2/c1-3-4-5-6-10-9-17-12-7-11(18-2)8-15-13(12)19-14(17)16-10/h7-9H,3-6H2,1-2H3
InChIKeyBAQJMZCHXXRKGT-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.22
Rot. Bonds5

About 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene

11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (PubChem CID 68605698) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.

Molecular Properties

Compound Name11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
PubChem CID68605698
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene
SMILESCCCCCc1cn2c(n1)oc1ncc(OC)cc12
InChIInChI=1S/C14H17N3O2/c1-3-4-5-6-10-9-17-12-7-11(18-2)8-15-13(12)19-14(17)16-10/h7-9H,3-6H2,1-2H3
InChIKeyBAQJMZCHXXRKGT-UHFFFAOYSA-N
XLogP3.22
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The IUPAC name of 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene (CID 68605698) is 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene.
What is the SMILES notation for 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The canonical SMILES for 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is CCCCCc1cn2c(n1)oc1ncc(OC)cc12.
What is the InChIKey of 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
The InChIKey is BAQJMZCHXXRKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-5-6-10-9-17-12-7-11(18-2)8-15-13(12)19-14(17)16-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene?
11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene has a molecular weight of 259.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methoxy-4-pentyl-7-oxa-2,5,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaene is sourced from PubChem (CID 68605698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).