12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C17H22N4O — CID 24802721

IUPAC12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H22N4O/c1-5-6-7-8-14-19-12(3)16-11(2)18-13-9-10-15(22-4)20-17(13)21(14)16/h9-10H,5-8H2,1-4H3
InChIKeyMFMGRWBSTBLPCH-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.64
Rot. Bonds5

About 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 24802721) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID24802721
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12
InChIInChI=1S/C17H22N4O/c1-5-6-7-8-14-19-12(3)16-11(2)18-13-9-10-15(22-4)20-17(13)21(14)16/h9-10H,5-8H2,1-4H3
InChIKeyMFMGRWBSTBLPCH-UHFFFAOYSA-N
XLogP3.64
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 24802721) is 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCCCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12.
What is the InChIKey of 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is MFMGRWBSTBLPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-6-7-8-14-19-12(3)16-11(2)18-13-9-10-15(22-4)20-17(13)21(14)16/h9-10H,5-8H2,1-4H3.
What are the key properties of 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 298.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-5,7-dimethyl-3-pentyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 24802721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).