3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C17H17N5O — CID 76750465

IUPAC3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1
InChIInChI=1S/C17H17N5O/c1-2-22-7-5-11(10-22)23-16-13(8-18)20-9-14-15(16)12-4-3-6-19-17(12)21-14/h3-4,6,9,11H,2,5,7,10H2,1H3,(H,19,21)
InChIKeyCYNVLJRTVPSMJW-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.46
Rot. Bonds3

About 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 76750465) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID76750465
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1
InChIInChI=1S/C17H17N5O/c1-2-22-7-5-11(10-22)23-16-13(8-18)20-9-14-15(16)12-4-3-6-19-17(12)21-14/h3-4,6,9,11H,2,5,7,10H2,1H3,(H,19,21)
InChIKeyCYNVLJRTVPSMJW-UHFFFAOYSA-N
XLogP2.46
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 76750465) is 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)C1.
What is the InChIKey of 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is CYNVLJRTVPSMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-22-7-5-11(10-22)23-16-13(8-18)20-9-14-15(16)12-4-3-6-19-17(12)21-14/h3-4,6,9,11H,2,5,7,10H2,1H3,(H,19,21).
What are the key properties of 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylpyrrolidin-3-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 76750465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).