2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C22H22N4O — CID 20577029

IUPAC2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CN4CC=CCC4)cc3)nc3cccc1c32
InChIInChI=1S/C22H22N4O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25/h1-2,4-10H,3,11-15H2,(H,23,27)
InChIKeyFDJXPVLJRVJUAD-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.21
Rot. Bonds3

About 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20577029) has the molecular formula C22H22N4O and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20577029
Molecular FormulaC22H22N4O
Molecular Weight358.44 g/mol
Exact Mass358.18
IUPAC Name2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(CN4CC=CCC4)cc3)nc3cccc1c32
InChIInChI=1S/C22H22N4O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25/h1-2,4-10H,3,11-15H2,(H,23,27)
InChIKeyFDJXPVLJRVJUAD-UHFFFAOYSA-N
XLogP3.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
2-[4-[2-(4-benzylpiperazin-1-yl)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 70127475
2-[4-(2H-tetrazol-5-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548558
2-(4-benzoylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946204
2-[4-[2-(dimethylamino)ethoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 18548649
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142483347
2-(1-methylpyrazol-4-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946194
2-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2-(1H-indol-5-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 142654349
2-(3-chloro-4-methoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946198
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
2-(6-methyl-2-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946211

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)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-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20577029) is 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)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-(3,6-dihydro-2H-pyridin-1-ylmethyl)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-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(CN4CC=CCC4)cc3)nc3cccc1c32.
What is the InChIKey of 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is FDJXPVLJRVJUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c27-22-18-5-4-6-19-20(18)26(14-11-23-22)21(24-19)17-9-7-16(8-10-17)15-25-12-2-1-3-13-25/h1-2,4-10H,3,11-15H2,(H,23,27).
What are the key properties of 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 358.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,6-dihydro-2H-pyridin-1-ylmethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20577029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).