12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C22H22N4 — CID 58266405

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4/c1-2-10-26(11-3-1)15-16-4-6-17(7-5-16)18-12-20-19-8-9-23-14-21(19)25-22(20)24-13-18/h4-9,12-14H,1-3,10-11,15H2,(H,24,25)
InChIKeyAGJHYDCWZUUFAE-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.76
Rot. Bonds3

About 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58266405) has the molecular formula C22H22N4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58266405
Molecular FormulaC22H22N4
Molecular Weight342.45 g/mol
Exact Mass342.18
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4/c1-2-10-26(11-3-1)15-16-4-6-17(7-5-16)18-12-20-19-8-9-23-14-21(19)25-22(20)24-13-18/h4-9,12-14H,1-3,10-11,15H2,(H,24,25)
InChIKeyAGJHYDCWZUUFAE-UHFFFAOYSA-N
XLogP4.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58266405) is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12.
What is the InChIKey of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is AGJHYDCWZUUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4/c1-2-10-26(11-3-1)15-16-4-6-17(7-5-16)18-12-20-19-8-9-23-14-21(19)25-22(20)24-13-18/h4-9,12-14H,1-3,10-11,15H2,(H,24,25).
What are the key properties of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 342.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58266405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).