N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide

C22H21N3O4 — CID 7525557

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O4/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m1/s1
InChIKeyJUQFRBHQHPCKLD-HXUWFJFHSA-N
MW391.43 g/mol
LogP3.72
Rot. Bonds6

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide (PubChem CID 7525557) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
PubChem CID7525557
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide
SMILESO=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21N3O4/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m1/s1
InChIKeyJUQFRBHQHPCKLD-HXUWFJFHSA-N
XLogP3.72
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-ethoxybenzamide
CID 7525551
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30717422
3-bromo-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
CID 42545857
2-chloro-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]benzamide
CID 7525467
N-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 41234708
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 7525541
N'-(2-cyanophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525841
N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525907
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 7525901
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525755

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide (CID 7525557) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide is O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
The InChIKey is JUQFRBHQHPCKLD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-22(17-7-9-19(10-8-17)25(27)28)23-14-20(21-6-3-13-29-21)24-12-11-16-4-1-2-5-18(16)15-24/h1-10,13,20H,11-12,14-15H2,(H,23,26)/t20-/m1/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide has a molecular weight of 391.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 7525557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).