pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone

C17H22N4O — CID 53015709

IUPACpyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
SMILESO=C(c1cnn2c3c(cnc12)CCCCCC3)N1CCCC1
InChIInChI=1S/C17H22N4O/c22-17(20-9-5-6-10-20)14-12-19-21-15-8-4-2-1-3-7-13(15)11-18-16(14)21/h11-12H,1-10H2
InChIKeyXXIAEIYKUAZZQC-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.62
Rot. Bonds1

About pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone

pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone (PubChem CID 53015709) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
PubChem CID53015709
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Namepyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone
SMILESO=C(c1cnn2c3c(cnc12)CCCCCC3)N1CCCC1
InChIInChI=1S/C17H22N4O/c22-17(20-9-5-6-10-20)14-12-19-21-15-8-4-2-1-3-7-13(15)11-18-16(14)21/h11-12H,1-10H2
InChIKeyXXIAEIYKUAZZQC-UHFFFAOYSA-N
XLogP2.62
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The IUPAC name of pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone (CID 53015709) is pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone.
What is the SMILES notation for pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The canonical SMILES for pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone is O=C(c1cnn2c3c(cnc12)CCCCCC3)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
The InChIKey is XXIAEIYKUAZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c22-17(20-9-5-6-10-20)14-12-19-21-15-8-4-2-1-3-7-13(15)11-18-16(14)21/h11-12H,1-10H2.
What are the key properties of pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone?
pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl(2,3,7-triazatricyclo[7.6.0.02,6]pentadeca-1(9),3,5,7-tetraen-5-yl)methanone is sourced from PubChem (CID 53015709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).