3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H25N3O7 — CID 10456688

IUPAC3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN(CC)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O7/c1-3-24(4-2)9-10-25-21(14-5-8-18-19(11-14)33-13-32-18)20(23(28)29)17-12-15(26(30)31)6-7-16(17)22(25)27/h5-8,11-12,20-21H,3-4,9-10,13H2,1-2H3,(H,28,29)
InChIKeyGBKFEBXZRVZFHW-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.03
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 10456688) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID10456688
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCN(CC)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C(C(=O)O)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O7/c1-3-24(4-2)9-10-25-21(14-5-8-18-19(11-14)33-13-32-18)20(23(28)29)17-12-15(26(30)31)6-7-16(17)22(25)27/h5-8,11-12,20-21H,3-4,9-10,13H2,1-2H3,(H,28,29)
InChIKeyGBKFEBXZRVZFHW-UHFFFAOYSA-N
XLogP3.03
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10669420
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-(3-chloropropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7062096
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10524953
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2951141
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
CID 19423536
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4R)-3-(1,3-benzodioxol-5-yl)-4-(4-cyclopentylpiperazine-1-carbonyl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 93020565
(3S,4R)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propyl-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93020545

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 10456688) is 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCN(CC)CCN1C(=O)c2ccc([N+](=O)[O-])cc2C(C(=O)O)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is GBKFEBXZRVZFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-3-24(4-2)9-10-25-21(14-5-8-18-19(11-14)33-13-32-18)20(23(28)29)17-12-15(26(30)31)6-7-16(17)22(25)27/h5-8,11-12,20-21H,3-4,9-10,13H2,1-2H3,(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 10456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).