N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide

C22H22N3O4+ — CID 7525472

IUPACN-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1
InChIKeyFFOWFTJDWAQDRQ-HXUWFJFHSA-O
MW392.44 g/mol
LogP2.30
Rot. Bonds6

About N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide

N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide (PubChem CID 7525472) has the molecular formula C22H22N3O4+ and a molecular weight of 392.44 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
PubChem CID7525472
Molecular FormulaC22H22N3O4+
Molecular Weight392.44 g/mol
Exact Mass392.16
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1
InChIKeyFFOWFTJDWAQDRQ-HXUWFJFHSA-O
XLogP2.30
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide with MolForge

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Launch Full Analysis

Related Compounds

3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7525968
N-[2-(furan-2-yl)-2-methoxyethyl]-3-nitrobenzamide
CID 121145495
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
CID 7525804
N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 7217179
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7525732
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9266520
2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
CID 7525888
N'-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7525758
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
CID 7162631
N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 7526120
N-[(R)-furan-2-yl(phenyl)methyl]-3-nitrobenzamide
CID 8928120

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide (CID 7525472) is N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide is O=C(NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide?
The InChIKey is FFOWFTJDWAQDRQ-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H21N3O4/c26-22(17-7-3-8-19(13-17)25(27)28)23-14-20(21-9-4-12-29-21)24-11-10-16-5-1-2-6-18(16)15-24/h1-9,12-13,20H,10-11,14-15H2,(H,23,26)/p+1/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide?
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide has a molecular weight of 392.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 7525472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).