7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

C17H20N8O — CID 54583961

IUPAC7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21
InChIInChI=1S/C17H20N8O/c1-22(2)8-9-23-14-13(10-19-23)15-21-24(11-12-6-4-3-5-7-12)17(26)25(15)16(18)20-14/h3-7,10H,8-9,11H2,1-2H3,(H2,18,20)
InChIKeyZTCPCFPNHRIZTE-UHFFFAOYSA-N
MW352.40 g/mol
LogP0.43
Rot. Bonds5

About 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one

7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (PubChem CID 54583961) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.

Molecular Properties

Compound Name7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
PubChem CID54583961
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one
SMILESCN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21
InChIInChI=1S/C17H20N8O/c1-22(2)8-9-23-14-13(10-19-23)15-21-24(11-12-6-4-3-5-7-12)17(26)25(15)16(18)20-14/h3-7,10H,8-9,11H2,1-2H3,(H2,18,20)
InChIKeyZTCPCFPNHRIZTE-UHFFFAOYSA-N
XLogP0.43
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The IUPAC name of 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one (CID 54583961) is 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one.
What is the SMILES notation for 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The canonical SMILES for 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is CN(C)CCn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21.
What is the InChIKey of 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
The InChIKey is ZTCPCFPNHRIZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-22(2)8-9-23-14-13(10-19-23)15-21-24(11-12-6-4-3-5-7-12)17(26)25(15)16(18)20-14/h3-7,10H,8-9,11H2,1-2H3,(H2,18,20).
What are the key properties of 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one?
7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one has a molecular weight of 352.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-benzyl-10-[2-(dimethylamino)ethyl]-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-5-one is sourced from PubChem (CID 54583961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).