2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H24N4O — CID 18548549

IUPAC2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1
InChIInChI=1S/C22H24N4O/c1-25-12-3-4-17(14-25)15-7-9-16(10-8-15)21-24-19-6-2-5-18-20(19)26(21)13-11-23-22(18)27/h2,5-10,17H,3-4,11-14H2,1H3,(H,23,27)
InChIKeyKNQIXAUBBOXOHK-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.26
Rot. Bonds2

About 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548549) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548549
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1
InChIInChI=1S/C22H24N4O/c1-25-12-3-4-17(14-25)15-7-9-16(10-8-15)21-24-19-6-2-5-18-20(19)26(21)13-11-23-22(18)27/h2,5-10,17H,3-4,11-14H2,1H3,(H,23,27)
InChIKeyKNQIXAUBBOXOHK-UHFFFAOYSA-N
XLogP3.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548549) is 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN1CCCC(c2ccc(-c3nc4cccc5c4n3CCNC5=O)cc2)C1.
What is the InChIKey of 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is KNQIXAUBBOXOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-25-12-3-4-17(14-25)15-7-9-16(10-8-15)21-24-19-6-2-5-18-20(19)26(21)13-11-23-22(18)27/h2,5-10,17H,3-4,11-14H2,1H3,(H,23,27).
What are the key properties of 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 360.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-3-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 18548549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).