5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane

C17H22N2 — CID 143719339

IUPAC5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane
SMILESCCC.Cc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C14H14N2.C3H8/c1-10-9-12-7-4-6-11-5-2-3-8-13(11)14(12)16-15-10;1-3-2/h2-3,5,8-9H,4,6-7H2,1H3;3H2,1-2H3
InChIKeyXOEJOEQWPCWPFV-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.36
Rot. Bonds

About 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane

5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane (PubChem CID 143719339) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane.

Molecular Properties

Compound Name5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane
PubChem CID143719339
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane
SMILESCCC.Cc1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C14H14N2.C3H8/c1-10-9-12-7-4-6-11-5-2-3-8-13(11)14(12)16-15-10;1-3-2/h2-3,5,8-9H,4,6-7H2,1H3;3H2,1-2H3
InChIKeyXOEJOEQWPCWPFV-UHFFFAOYSA-N
XLogP4.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane?
The IUPAC name of 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane (CID 143719339) is 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane.
What is the SMILES notation for 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane?
The canonical SMILES for 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane is CCC.Cc1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane?
The InChIKey is XOEJOEQWPCWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2.C3H8/c1-10-9-12-7-4-6-11-5-2-3-8-13(11)14(12)16-15-10;1-3-2/h2-3,5,8-9H,4,6-7H2,1H3;3H2,1-2H3.
What are the key properties of 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane?
5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane has a molecular weight of 254.38 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene;propane is sourced from PubChem (CID 143719339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).