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Varenicline

C13H13N3 — CID 5310966

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESc1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-N
MW211.27 g/mol
LogP1.80
Rot. Bonds

About Varenicline

Varenicline (PubChem CID 5310966) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is (1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound NameVarenicline
PubChem CID5310966
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name(1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
SMILESc1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChIInChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKeyJQSHBVHOMNKWFT-DTORHVGOSA-N
XLogP1.80
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

AG1295
CID 2048
3-(2-Quinoxalinyl)aniline
CID 807264
4-(Quinoxalin-2-yl)aniline
CID 761862
6,7-Dimethyl-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 10198642
2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone
CID 11483621

Frequently Asked Questions

What is the IUPAC name of Varenicline?
The IUPAC name of Varenicline (CID 5310966) is (1S,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for Varenicline?
The canonical SMILES for Varenicline is c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1.
What is the InChIKey of Varenicline?
The InChIKey is JQSHBVHOMNKWFT-DTORHVGOSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+.
What are the key properties of Varenicline?
Varenicline has a molecular weight of 211.27 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Varenicline is sourced from PubChem (CID 5310966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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