13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C19H20N6O — CID 3241971

IUPAC13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1
InChIInChI=1S/C19H20N6O/c1-12-11-13(2)25-18(20-12)15-16(14-7-6-10-26-14)21-19(22-17(15)23-25)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyXKUWTASNRXQGAA-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.54
Rot. Bonds2

About 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 3241971) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID3241971
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1
InChIInChI=1S/C19H20N6O/c1-12-11-13(2)25-18(20-12)15-16(14-7-6-10-26-14)21-19(22-17(15)23-25)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyXKUWTASNRXQGAA-UHFFFAOYSA-N
XLogP3.54
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 3241971) is 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)n2nc3nc(N4CCCCC4)nc(-c4ccco4)c3c2n1.
What is the InChIKey of 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is XKUWTASNRXQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-12-11-13(2)25-18(20-12)15-16(14-7-6-10-26-14)21-19(22-17(15)23-25)24-8-4-3-5-9-24/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 348.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-2-yl)-4,6-dimethyl-11-piperidin-1-yl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 3241971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).