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

C16H18N2O4 — CID 54686431

IUPAC4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(NCCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C16H18N2O4/c19-9-3-7-17-15(21)12-14(20)11-6-1-4-10-5-2-8-18(13(10)11)16(12)22/h1,4,6,19-20H,2-3,5,7-9H2,(H,17,21)
InChIKeyHTRHYOOVUFKSIL-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.77
Rot. Bonds4

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

4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54686431) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID54686431
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(NCCCO)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C16H18N2O4/c19-9-3-7-17-15(21)12-14(20)11-6-1-4-10-5-2-8-18(13(10)11)16(12)22/h1,4,6,19-20H,2-3,5,7-9H2,(H,17,21)
InChIKeyHTRHYOOVUFKSIL-UHFFFAOYSA-N
XLogP0.77
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54686431) is 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is O=C(NCCCO)c1c(O)c2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is HTRHYOOVUFKSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-9-3-7-17-15(21)12-14(20)11-6-1-4-10-5-2-8-18(13(10)11)16(12)22/h1,4,6,19-20H,2-3,5,7-9H2,(H,17,21).
What are the key properties of 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?
4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54686431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).