N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C15H18N6O2 — CID 53149154

IUPACN-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCCC(C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21
InChIInChI=1S/C15H18N6O2/c1-4-9(2)17-12(22)8-20-11-6-5-7-16-13(11)21-10(3)18-19-14(21)15(20)23/h5-7,9H,4,8H2,1-3H3,(H,17,22)
InChIKeyUUQOSDZPKXWWAS-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.66
Rot. Bonds4

About N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 53149154) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID53149154
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC NameN-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCCC(C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21
InChIInChI=1S/C15H18N6O2/c1-4-9(2)17-12(22)8-20-11-6-5-7-16-13(11)21-10(3)18-19-14(21)15(20)23/h5-7,9H,4,8H2,1-3H3,(H,17,22)
InChIKeyUUQOSDZPKXWWAS-UHFFFAOYSA-N
XLogP0.66
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 53149154) is N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is CCC(C)NC(=O)Cn1c(=O)c2nnc(C)n2c2ncccc21.
What is the InChIKey of N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is UUQOSDZPKXWWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-4-9(2)17-12(22)8-20-11-6-5-7-16-13(11)21-10(3)18-19-14(21)15(20)23/h5-7,9H,4,8H2,1-3H3,(H,17,22).
What are the key properties of N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 314.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(3-methyl-7-oxo-2,4,5,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 53149154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).