(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone

C19H21N3O5 — CID 38209412

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H21N3O5/c1-20-16-5-4-14(22(24)25)10-15(16)19(23)21-7-6-12-8-17(26-2)18(27-3)9-13(12)11-21/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeyRZTXYHQNYLIKLG-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.85
Rot. Bonds5

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone (PubChem CID 38209412) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
PubChem CID38209412
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H21N3O5/c1-20-16-5-4-14(22(24)25)10-15(16)19(23)21-7-6-12-8-17(26-2)18(27-3)9-13(12)11-21/h4-5,8-10,20H,6-7,11H2,1-3H3
InChIKeyRZTXYHQNYLIKLG-UHFFFAOYSA-N
XLogP2.85
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(dimethylamino)-5-nitrophenyl]methanone
CID 38445815
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 38209532
6,7-dimethoxy-N'-methyl-N-[(3-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269443
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 27515137
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 38446595

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone (CID 38209412) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone?
The InChIKey is RZTXYHQNYLIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-20-16-5-4-14(22(24)25)10-15(16)19(23)21-7-6-12-8-17(26-2)18(27-3)9-13(12)11-21/h4-5,8-10,20H,6-7,11H2,1-3H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone has a molecular weight of 371.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(methylamino)-5-nitrophenyl]methanone is sourced from PubChem (CID 38209412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).