(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone

C20H22N2O5 — CID 24516012

IUPAC(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H22N2O5/c1-3-26-18-11-14-9-10-21(13-15(14)12-19(18)27-4-2)20(23)16-7-5-6-8-17(16)22(24)25/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyFUVPTIOYBKRCJK-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.59
Rot. Bonds6

About (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone (PubChem CID 24516012) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
PubChem CID24516012
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1ccccc1[N+](=O)[O-])CC2
InChIInChI=1S/C20H22N2O5/c1-3-26-18-11-14-9-10-21(13-15(14)12-19(18)27-4-2)20(23)16-7-5-6-8-17(16)22(24)25/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyFUVPTIOYBKRCJK-UHFFFAOYSA-N
XLogP3.59
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18271747
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(4-ethoxy-5-methoxy-2-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 41269062
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
CID 122055916
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 134034104
(2-bromophenyl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1129388
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9388808
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579

Frequently Asked Questions

What is the IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone?
The IUPAC name of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone (CID 24516012) is (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone.
What is the SMILES notation for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone?
The canonical SMILES for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone is CCOc1cc2c(cc1OCC)CN(C(=O)c1ccccc1[N+](=O)[O-])CC2.
What is the InChIKey of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone?
The InChIKey is FUVPTIOYBKRCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-26-18-11-14-9-10-21(13-15(14)12-19(18)27-4-2)20(23)16-7-5-6-8-17(16)22(24)25/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone?
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone has a molecular weight of 370.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone is sourced from PubChem (CID 24516012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).