6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid

C20H16N2O4 — CID 71601086

IUPAC6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid
SMILESNCCCn1c2c(c3ccc(C(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H16N2O4/c21-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(20(25)26)10-15(12)19(22)24/h1-2,4-7,10H,3,8-9,21H2,(H,25,26)
InChIKeyLCXVMMOECQMSNQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.26
Rot. Bonds4

About 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid

6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid (PubChem CID 71601086) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid
PubChem CID71601086
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid
SMILESNCCCn1c2c(c3ccc(C(=O)O)cc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H16N2O4/c21-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(20(25)26)10-15(12)19(22)24/h1-2,4-7,10H,3,8-9,21H2,(H,25,26)
InChIKeyLCXVMMOECQMSNQ-UHFFFAOYSA-N
XLogP2.26
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid?
The IUPAC name of 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid (CID 71601086) is 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid is NCCCn1c2c(c3ccc(C(=O)O)cc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid?
The InChIKey is LCXVMMOECQMSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-8-3-9-22-17-13-4-1-2-5-14(13)18(23)16(17)12-7-6-11(20(25)26)10-15(12)19(22)24/h1-2,4-7,10H,3,8-9,21H2,(H,25,26).
What are the key properties of 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid?
6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 71601086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).