N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

C17H20N2O3 — CID 54677774

IUPACN-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H20N2O3/c1-2-3-9-18-16(21)13-15(20)12-8-4-6-11-7-5-10-19(14(11)12)17(13)22/h4,6,8,20H,2-3,5,7,9-10H2,1H3,(H,18,21)
InChIKeyGPRBCSAPOLEMES-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.18
Rot. Bonds4

About N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54677774) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54677774
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C17H20N2O3/c1-2-3-9-18-16(21)13-15(20)12-8-4-6-11-7-5-10-19(14(11)12)17(13)22/h4,6,8,20H,2-3,5,7,9-10H2,1H3,(H,18,21)
InChIKeyGPRBCSAPOLEMES-UHFFFAOYSA-N
XLogP2.18
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54677774) is N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is GPRBCSAPOLEMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-3-9-18-16(21)13-15(20)12-8-4-6-11-7-5-10-19(14(11)12)17(13)22/h4,6,8,20H,2-3,5,7,9-10H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54677774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).