11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid

C16H19N3O5 — CID 121458203

IUPAC11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid
SMILESCOCCCn1ncc2c1CCCc1c-2[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C16H19N3O5/c1-24-7-3-6-19-11-5-2-4-9-13(10(11)8-17-19)18-15(21)12(14(9)20)16(22)23/h8H,2-7H2,1H3,(H,22,23)(H2,18,20,21)
InChIKeyXGAWWSFZEQSHGG-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.17
Rot. Bonds5

About 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid

11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid (PubChem CID 121458203) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid
PubChem CID121458203
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid
SMILESCOCCCn1ncc2c1CCCc1c-2[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C16H19N3O5/c1-24-7-3-6-19-11-5-2-4-9-13(10(11)8-17-19)18-15(21)12(14(9)20)16(22)23/h8H,2-7H2,1H3,(H,22,23)(H2,18,20,21)
InChIKeyXGAWWSFZEQSHGG-UHFFFAOYSA-N
XLogP1.17
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid?
The IUPAC name of 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid (CID 121458203) is 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid.
What is the SMILES notation for 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid?
The canonical SMILES for 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid is COCCCn1ncc2c1CCCc1c-2[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid?
The InChIKey is XGAWWSFZEQSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-24-7-3-6-19-11-5-2-4-9-13(10(11)8-17-19)18-15(21)12(14(9)20)16(22)23/h8H,2-7H2,1H3,(H,22,23)(H2,18,20,21).
What are the key properties of 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid?
11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-5-(3-methoxypropyl)-13-oxo-4,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylic acid is sourced from PubChem (CID 121458203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).