3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride

C21H19ClN2O4 — CID 52949231

IUPAC3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H18N2O4.ClH/c22-12-17(24)27-11-5-10-23-19-14-7-2-3-8-15(14)20(25)18(19)13-6-1-4-9-16(13)21(23)26;/h1-4,6-9H,5,10-12,22H2;1H
InChIKeyIQKAOODLNIRKGO-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.53
Rot. Bonds5

About 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride

3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride (PubChem CID 52949231) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
PubChem CID52949231
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride
SMILESCl.NCC(=O)OCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H18N2O4.ClH/c22-12-17(24)27-11-5-10-23-19-14-7-2-3-8-15(14)20(25)18(19)13-6-1-4-9-16(13)21(23)26;/h1-4,6-9H,5,10-12,22H2;1H
InChIKeyIQKAOODLNIRKGO-UHFFFAOYSA-N
XLogP2.53
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 158110774
2-amino-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]acetamide
CID 52946484
6-[(5R)-5,9-diamino-4-oxononyl]indeno[1,2-c]isoquinoline-5,11-dione;dihydrochloride
CID 90664576
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389
6-[(4R)-4,8-diamino-3-oxooctyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 52947984
6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinoline-3-carboxylic acid
CID 71601086
6-[3-(4-methylpiperazin-1-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 54581116
2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl-methylazanide;vanadium
CID 59799530
methyl 4-[[6-(3-aminopropyl)-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl]amino]-4-oxobutanoate
CID 71546518
6-[2-(3,4-dihydroxyphenyl)ethyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 127252797
(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
CID 52947994
9-[2-(dimethylamino)ethoxy]-6-[3-(dimethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 24881885

Frequently Asked Questions

What is the IUPAC name of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride?
The IUPAC name of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride (CID 52949231) is 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride?
The canonical SMILES for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride is Cl.NCC(=O)OCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride?
The InChIKey is IQKAOODLNIRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4.ClH/c22-12-17(24)27-11-5-10-23-19-14-7-2-3-8-15(14)20(25)18(19)13-6-1-4-9-16(13)21(23)26;/h1-4,6-9H,5,10-12,22H2;1H.
What are the key properties of 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride?
3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 52949231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).