5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene

C14H15N5O — CID 44726870

IUPAC5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene
SMILESCCc1nnc2c3cc4oc(C)cc4n3c(CC)nn12
InChIInChI=1S/C14H15N5O/c1-4-12-15-16-14-10-7-11-9(6-8(3)20-11)18(10)13(5-2)17-19(12)14/h6-7H,4-5H2,1-3H3
InChIKeyXKWMSWNCBSPHIJ-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.56
Rot. Bonds2

About 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene

5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene (PubChem CID 44726870) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene.

Molecular Properties

Compound Name5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene
PubChem CID44726870
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene
SMILESCCc1nnc2c3cc4oc(C)cc4n3c(CC)nn12
InChIInChI=1S/C14H15N5O/c1-4-12-15-16-14-10-7-11-9(6-8(3)20-11)18(10)13(5-2)17-19(12)14/h6-7H,4-5H2,1-3H3
InChIKeyXKWMSWNCBSPHIJ-UHFFFAOYSA-N
XLogP2.56
TPSA60.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene?
The IUPAC name of 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene (CID 44726870) is 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene.
What is the SMILES notation for 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene?
The canonical SMILES for 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene is CCc1nnc2c3cc4oc(C)cc4n3c(CC)nn12.
What is the InChIKey of 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene?
The InChIKey is XKWMSWNCBSPHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-4-12-15-16-14-10-7-11-9(6-8(3)20-11)18(10)13(5-2)17-19(12)14/h6-7H,4-5H2,1-3H3.
What are the key properties of 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene?
5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene has a molecular weight of 269.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diethyl-12-methyl-13-oxa-3,4,6,7,9-pentazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(15),2,4,7,10(14),11-hexaene is sourced from PubChem (CID 44726870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).