(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide

C21H25N3O6 — CID 40741134

IUPAC(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)N2CCc3cc(OC)c(OC)cc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6/c1-13(21(25)22-17-6-5-16(28-2)11-18(17)24(26)27)23-8-7-14-9-19(29-3)20(30-4)10-15(14)12-23/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyJMALCEQSHIALIP-CYBMUJFWSA-N
MW415.45 g/mol
LogP3.01
Rot. Bonds7

About (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide

(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 40741134) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID40741134
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)N2CCc3cc(OC)c(OC)cc3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O6/c1-13(21(25)22-17-6-5-16(28-2)11-18(17)24(26)27)23-8-7-14-9-19(29-3)20(30-4)10-15(14)12-23/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyJMALCEQSHIALIP-CYBMUJFWSA-N
XLogP3.01
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
(2S)-N-(4-methoxy-2-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 9275818
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 120771478
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
(2R)-2-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 100842888
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 8513659
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631289

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide (CID 40741134) is (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)[C@@H](C)N2CCc3cc(OC)c(OC)cc3C2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is JMALCEQSHIALIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-13(21(25)22-17-6-5-16(28-2)11-18(17)24(26)27)23-8-7-14-9-19(29-3)20(30-4)10-15(14)12-23/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide?
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 415.45 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 40741134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).