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

C21H23N3O4 — CID 16943094

IUPAC3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-13(2)21(26)23-9-8-15-4-6-18(11-17(15)12-23)22-20(25)16-5-7-19(24(27)28)14(3)10-16/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,25)
InChIKeySJXHXLINNURSIW-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.70
Rot. Bonds4

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

3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide (PubChem CID 16943094) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
PubChem CID16943094
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23N3O4/c1-13(2)21(26)23-9-8-15-4-6-18(11-17(15)12-23)22-20(25)16-5-7-19(24(27)28)14(3)10-16/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,25)
InChIKeySJXHXLINNURSIW-UHFFFAOYSA-N
XLogP3.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.70
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

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
methyl 7-[(4-nitrobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034798
3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 40612524
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-nitrobenzamide
CID 16942820
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
methyl 4-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 5080605
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide (CID 16943094) is 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
The InChIKey is SJXHXLINNURSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)21(26)23-9-8-15-4-6-18(11-17(15)12-23)22-20(25)16-5-7-19(24(27)28)14(3)10-16/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,25).
What are the key properties of 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide?
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide has a molecular weight of 381.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide is sourced from PubChem (CID 16943094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).