8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C20H15N3 — CID 54497503

IUPAC8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC#CCC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C20H15N3/c1-2-9-20(14-15-7-12-21-13-8-15)16-5-3-10-22-18(16)19-17(20)6-4-11-23-19/h1,3-8,10-13H,9,14H2
InChIKeyYADPBKJSJHQHSU-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.40
Rot. Bonds3

About 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 54497503) has the molecular formula C20H15N3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID54497503
Molecular FormulaC20H15N3
Molecular Weight297.36 g/mol
Exact Mass297.13
IUPAC Name8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC#CCC1(Cc2ccncc2)c2cccnc2-c2ncccc21
InChIInChI=1S/C20H15N3/c1-2-9-20(14-15-7-12-21-13-8-15)16-5-3-10-22-18(16)19-17(20)6-4-11-23-19/h1,3-8,10-13H,9,14H2
InChIKeyYADPBKJSJHQHSU-UHFFFAOYSA-N
XLogP3.40
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 54497503) is 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C#CCC1(Cc2ccncc2)c2cccnc2-c2ncccc21.
What is the InChIKey of 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is YADPBKJSJHQHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3/c1-2-9-20(14-15-7-12-21-13-8-15)16-5-3-10-22-18(16)19-17(20)6-4-11-23-19/h1,3-8,10-13H,9,14H2.
What are the key properties of 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 297.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-ynyl-8-(pyridin-4-ylmethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 54497503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).