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

C19H21N3O5 — CID 4897657

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C19H21N3O5/c1-26-17-8-13-6-7-21(11-14(13)9-18(17)27-2)12-19(23)20-15-4-3-5-16(10-15)22(24)25/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,20,23)
InChIKeyLDMFRYFOMDOKAM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.61
Rot. Bonds6

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

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide (PubChem CID 4897657) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide
PubChem CID4897657
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C19H21N3O5/c1-26-17-8-13-6-7-21(11-14(13)9-18(17)27-2)12-19(23)20-15-4-3-5-16(10-15)22(24)25/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,20,23)
InChIKeyLDMFRYFOMDOKAM-UHFFFAOYSA-N
XLogP2.61
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide (CID 4897657) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide is COc1cc2c(cc1OC)CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide?
The InChIKey is LDMFRYFOMDOKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-26-17-8-13-6-7-21(11-14(13)9-18(17)27-2)12-19(23)20-15-4-3-5-16(10-15)22(24)25/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,20,23).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide has a molecular weight of 371.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 4897657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).