2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C23H25N5O — CID 20779900

IUPAC2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CN3CC4CC3CN4Cc3ccccc3)nc3cccc1c32
InChIInChI=1S/C23H25N5O/c29-23-19-7-4-8-20-22(19)28(10-9-24-23)21(25-20)15-27-14-17-11-18(27)13-26(17)12-16-5-2-1-3-6-16/h1-8,17-18H,9-15H2,(H,24,29)
InChIKeyNDUSZZOMNGBIND-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.24
Rot. Bonds4

About 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20779900) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20779900
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(CN3CC4CC3CN4Cc3ccccc3)nc3cccc1c32
InChIInChI=1S/C23H25N5O/c29-23-19-7-4-8-20-22(19)28(10-9-24-23)21(25-20)15-27-14-17-11-18(27)13-26(17)12-16-5-2-1-3-6-16/h1-8,17-18H,9-15H2,(H,24,29)
InChIKeyNDUSZZOMNGBIND-UHFFFAOYSA-N
XLogP2.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20779900) is 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-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-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(CN3CC4CC3CN4Cc3ccccc3)nc3cccc1c32.
What is the InChIKey of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is NDUSZZOMNGBIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c29-23-19-7-4-8-20-22(19)28(10-9-24-23)21(25-20)15-27-14-17-11-18(27)13-26(17)12-16-5-2-1-3-6-16/h1-8,17-18H,9-15H2,(H,24,29).
What are the key properties of 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 387.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20779900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).