11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C17H19N5 — CID 50800598

IUPAC11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCc1nc2nc3c(c(Nc4cccc(C)c4)n2n1)CCC3
InChIInChI=1S/C17H19N5/c1-3-15-20-17-19-14-9-5-8-13(14)16(22(17)21-15)18-12-7-4-6-11(2)10-12/h4,6-7,10,18H,3,5,8-9H2,1-2H3
InChIKeyQHWFPYILPXJGBK-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.23
Rot. Bonds3

About 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 50800598) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID50800598
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCc1nc2nc3c(c(Nc4cccc(C)c4)n2n1)CCC3
InChIInChI=1S/C17H19N5/c1-3-15-20-17-19-14-9-5-8-13(14)16(22(17)21-15)18-12-7-4-6-11(2)10-12/h4,6-7,10,18H,3,5,8-9H2,1-2H3
InChIKeyQHWFPYILPXJGBK-UHFFFAOYSA-N
XLogP3.23
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 50800598) is 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCc1nc2nc3c(c(Nc4cccc(C)c4)n2n1)CCC3.
What is the InChIKey of 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is QHWFPYILPXJGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-3-15-20-17-19-14-9-5-8-13(14)16(22(17)21-15)18-12-7-4-6-11(2)10-12/h4,6-7,10,18H,3,5,8-9H2,1-2H3.
What are the key properties of 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 293.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-N-(3-methylphenyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 50800598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).