2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone

C17H22N6O — CID 58394694

IUPAC2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H22N6O/c1-21(2)10-15(24)22-7-4-12(5-8-22)23-11-20-14-9-19-17-13(16(14)23)3-6-18-17/h3,6,9,11-12H,4-5,7-8,10H2,1-2H3,(H,18,19)
InChIKeyINHVGQWGLDRMDI-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.64
Rot. Bonds3

About 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone

2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone (PubChem CID 58394694) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
PubChem CID58394694
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone
SMILESCN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C17H22N6O/c1-21(2)10-15(24)22-7-4-12(5-8-22)23-11-20-14-9-19-17-13(16(14)23)3-6-18-17/h3,6,9,11-12H,4-5,7-8,10H2,1-2H3,(H,18,19)
InChIKeyINHVGQWGLDRMDI-UHFFFAOYSA-N
XLogP1.64
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone (CID 58394694) is 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone is CN(C)CC(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?
The InChIKey is INHVGQWGLDRMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-21(2)10-15(24)22-7-4-12(5-8-22)23-11-20-14-9-19-17-13(16(14)23)3-6-18-17/h3,6,9,11-12H,4-5,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone?
2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 58394694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).