4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide

C22H24ClN3O4 — CID 42708925

IUPAC4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide
SMILESCCCN(CCC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClN3O4/c1-2-11-24(22(28)17-7-8-19(23)20(14-17)26(29)30)13-10-21(27)25-12-9-16-5-3-4-6-18(16)15-25/h3-8,14H,2,9-13,15H2,1H3
InChIKeyQJUIOTOAGRIJOI-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.08
Rot. Bonds7

About 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide

4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide (PubChem CID 42708925) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide
PubChem CID42708925
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide
SMILESCCCN(CCC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H24ClN3O4/c1-2-11-24(22(28)17-7-8-19(23)20(14-17)26(29)30)13-10-21(27)25-12-9-16-5-3-4-6-18(16)15-25/h3-8,14H,2,9-13,15H2,1H3
InChIKeyQJUIOTOAGRIJOI-UHFFFAOYSA-N
XLogP4.08
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.08
H-Bond Donors ≤ 50
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

4-chloro-N-ethyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-nitrobenzamide
CID 42725296
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779613
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
CID 42708902
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 42545879
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 30716596
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 16803264
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 113131714
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
4-chloro-N-[2-[2-methylpropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-nitro-N-propylbenzamide
CID 42767742
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide (CID 42708925) is 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide is CCCN(CCC(=O)N1CCc2ccccc2C1)C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide?
The InChIKey is QJUIOTOAGRIJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-2-11-24(22(28)17-7-8-19(23)20(14-17)26(29)30)13-10-21(27)25-12-9-16-5-3-4-6-18(16)15-25/h3-8,14H,2,9-13,15H2,1H3.
What are the key properties of 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide?
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide has a molecular weight of 429.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-nitro-N-propylbenzamide is sourced from PubChem (CID 42708925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).