2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C19H20N6O — CID 132601763

IUPAC2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(N4CCNCC4)cc3)nc3cncc1c32
InChIInChI=1S/C19H20N6O/c26-19-15-11-21-12-16-17(15)25(10-7-22-19)18(23-16)13-1-3-14(4-2-13)24-8-5-20-6-9-24/h1-4,11-12,20H,5-10H2,(H,22,26)
InChIKeyOXPYBSCJVUBKOV-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.25
Rot. Bonds2

About 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 132601763) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID132601763
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(N4CCNCC4)cc3)nc3cncc1c32
InChIInChI=1S/C19H20N6O/c26-19-15-11-21-12-16-17(15)25(10-7-22-19)18(23-16)13-1-3-14(4-2-13)24-8-5-20-6-9-24/h1-4,11-12,20H,5-10H2,(H,22,26)
InChIKeyOXPYBSCJVUBKOV-UHFFFAOYSA-N
XLogP1.25
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 155526492
2-[4-(4-butylpiperazin-1-yl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946258
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-(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-(2-methylpropyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 139946184
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-[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
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-(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-(2-methyl-4-pyridinyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 20577048
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 146566089
1-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]piperazine
CID 82483118

Frequently Asked Questions

What is the IUPAC name of 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 132601763) is 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is O=C1NCCn2c(-c3ccc(N4CCNCC4)cc3)nc3cncc1c32.
What is the InChIKey of 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is OXPYBSCJVUBKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c26-19-15-11-21-12-16-17(15)25(10-7-22-19)18(23-16)13-1-3-14(4-2-13)24-8-5-20-6-9-24/h1-4,11-12,20H,5-10H2,(H,22,26).
What are the key properties of 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 348.41 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperazin-1-ylphenyl)-1,3,6,10-tetrazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 132601763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).