6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione

C20H17N3O6 — CID 118735572

IUPAC6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O
InChIInChI=1S/C20H17N3O6/c1-29-16-9-13-12(8-15(16)24)18-17(19(13)25)11-4-3-10(23(27)28)7-14(11)20(26)22(18)6-2-5-21/h3-4,7-9,24H,2,5-6,21H2,1H3
InChIKeyWXPNHMDRFOTTDU-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.18
Rot. Bonds5

About 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione

6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 118735572) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
PubChem CID118735572
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione
SMILESCOc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O
InChIInChI=1S/C20H17N3O6/c1-29-16-9-13-12(8-15(16)24)18-17(19(13)25)11-4-3-10(23(27)28)7-14(11)20(26)22(18)6-2-5-21/h3-4,7-9,24H,2,5-6,21H2,1H3
InChIKeyWXPNHMDRFOTTDU-UHFFFAOYSA-N
XLogP2.18
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione with MolForge

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Related Compounds

6-[3-(diethylamino)propyl]-2,3-dimethoxy-8-nitroindeno[1,2-c]isoquinoline-5,11-dione
CID 10412172
8-nitro-6-[3-[3-[3-(3-nitro-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 45027891
6-(3-azidopropyl)-2,3,8,9-tetramethoxyindeno[1,2-c]isoquinoline-5,11-dione
CID 10599655
20-[3-(4-aminobutylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione
CID 45027849
3-amino-2-(2-methoxyphenyl)-7-nitro-4-phenylisoquinolin-1-one
CID 1423483
ethane;2-methoxy-4-nitrophenol
CID 91188946
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
4-hydroxy-1-(2-hydroxyethyl)-3-methoxy-7-nitroquinolin-2-one
CID 54716364
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
3-hydroxy-4-methoxy-1-methyl-7-nitroquinolin-2-one
CID 23300518
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione (CID 118735572) is 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione is COc1cc2c(cc1O)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN)C2=O.
What is the InChIKey of 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is WXPNHMDRFOTTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-29-16-9-13-12(8-15(16)24)18-17(19(13)25)11-4-3-10(23(27)28)7-14(11)20(26)22(18)6-2-5-21/h3-4,7-9,24H,2,5-6,21H2,1H3.
What are the key properties of 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione?
6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 395.37 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-8-hydroxy-9-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 118735572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).