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

C21H24N4O2 — CID 10292240

IUPAC2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)
InChIKeyMTJCJUPJHXRBGL-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.78
Rot. Bonds6

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

2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 10292240) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propoxy]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-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID10292240
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)
InChIKeyMTJCJUPJHXRBGL-UHFFFAOYSA-N
XLogP2.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propoxy]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-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 10292240) is 2-[4-[3-(dimethylamino)propoxy]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-(dimethylamino)propoxy]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-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is MTJCJUPJHXRBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26).
What are the key properties of 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 364.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 10292240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).