N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide

C20H21N3O4 — CID 16943068

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1
InChIInChI=1S/C20H21N3O4/c1-13(2)20(25)22-10-9-14-3-6-17(11-16(14)12-22)21-19(24)15-4-7-18(8-5-15)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)
InChIKeyXBTIDMNCZUNIAP-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.39
Rot. Bonds4

About N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide (PubChem CID 16943068) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
PubChem CID16943068
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1
InChIInChI=1S/C20H21N3O4/c1-13(2)20(25)22-10-9-14-3-6-17(11-16(14)12-22)21-19(24)15-4-7-18(8-5-15)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24)
InChIKeyXBTIDMNCZUNIAP-UHFFFAOYSA-N
XLogP3.39
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
2-chloro-5-nitro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16942956
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
CID 16929983
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide (CID 16943068) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide is CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The InChIKey is XBTIDMNCZUNIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(2)20(25)22-10-9-14-3-6-17(11-16(14)12-22)21-19(24)15-4-7-18(8-5-15)23(26)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide has a molecular weight of 367.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 16943068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).