N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide

C16H21N3O — CID 25025104

IUPACN-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide
SMILESCCC(=O)NCCC1CCc2ccn3nc(C)cc3c21
InChIInChI=1S/C16H21N3O/c1-3-15(20)17-8-6-12-4-5-13-7-9-19-14(16(12)13)10-11(2)18-19/h7,9-10,12H,3-6,8H2,1-2H3,(H,17,20)
InChIKeyIULOZOSYELFQOY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.59
Rot. Bonds4

About N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide

N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide (PubChem CID 25025104) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide
PubChem CID25025104
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide
SMILESCCC(=O)NCCC1CCc2ccn3nc(C)cc3c21
InChIInChI=1S/C16H21N3O/c1-3-15(20)17-8-6-12-4-5-13-7-9-19-14(16(12)13)10-11(2)18-19/h7,9-10,12H,3-6,8H2,1-2H3,(H,17,20)
InChIKeyIULOZOSYELFQOY-UHFFFAOYSA-N
XLogP2.59
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide?
The IUPAC name of N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide (CID 25025104) is N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide.
What is the SMILES notation for N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide?
The canonical SMILES for N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide is CCC(=O)NCCC1CCc2ccn3nc(C)cc3c21.
What is the InChIKey of N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide?
The InChIKey is IULOZOSYELFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-15(20)17-8-6-12-4-5-13-7-9-19-14(16(12)13)10-11(2)18-19/h7,9-10,12H,3-6,8H2,1-2H3,(H,17,20).
What are the key properties of N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide?
N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide has a molecular weight of 271.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-12-yl)ethyl]propanamide is sourced from PubChem (CID 25025104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).