12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one

C22H22N4O — CID 58266732

IUPAC12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one
SMILESO=c1cc2c(c[nH]1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4O/c27-21-11-18-19-10-17(12-24-22(19)25-20(18)13-23-21)16-6-4-15(5-7-16)14-26-8-2-1-3-9-26/h4-7,10-13H,1-3,8-9,14H2,(H,23,27)(H,24,25)
InChIKeyFCQLKAWVWVURRM-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.06
Rot. Bonds3

About 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one

12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one (PubChem CID 58266732) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one.

Molecular Properties

Compound Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one
PubChem CID58266732
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one
SMILESO=c1cc2c(c[nH]1)[nH]c1ncc(-c3ccc(CN4CCCCC4)cc3)cc12
InChIInChI=1S/C22H22N4O/c27-21-11-18-19-10-17(12-24-22(19)25-20(18)13-23-21)16-6-4-15(5-7-16)14-26-8-2-1-3-9-26/h4-7,10-13H,1-3,8-9,14H2,(H,23,27)(H,24,25)
InChIKeyFCQLKAWVWVURRM-UHFFFAOYSA-N
XLogP4.06
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
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),2,6,10,12-pentaen-4-one?
The IUPAC name of 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one (CID 58266732) is 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one.
What is the SMILES notation for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one?
The canonical SMILES for 12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one is O=c1cc2c(c[nH]1)[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),2,6,10,12-pentaen-4-one?
The InChIKey is FCQLKAWVWVURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-21-11-18-19-10-17(12-24-22(19)25-20(18)13-23-21)16-6-4-15(5-7-16)14-26-8-2-1-3-9-26/h4-7,10-13H,1-3,8-9,14H2,(H,23,27)(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),2,6,10,12-pentaen-4-one?
12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,6,10,12-pentaen-4-one has a molecular weight of 358.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 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),2,6,10,12-pentaen-4-one is sourced from PubChem (CID 58266732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).