(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone

C22H20N4O5 — CID 6532700

IUPAC(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(-n3ccnc3)c([N+](=O)[O-])c1)NCC2
InChIInChI=1S/C22H20N4O5/c1-30-21-10-14-5-6-24-17(16(14)11-22(21)31-2)12-20(27)15-3-4-18(19(9-15)26(28)29)25-8-7-23-13-25/h3-4,7-13,24H,5-6H2,1-2H3/b17-12-
InChIKeyIKBQXHGASUOHAO-ATVHPVEESA-N
MW420.43 g/mol
LogP3.17
Rot. Bonds6

About (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone

(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone (PubChem CID 6532700) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
PubChem CID6532700
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
SMILESCOc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(-n3ccnc3)c([N+](=O)[O-])c1)NCC2
InChIInChI=1S/C22H20N4O5/c1-30-21-10-14-5-6-24-17(16(14)11-22(21)31-2)12-20(27)15-3-4-18(19(9-15)26(28)29)25-8-7-23-13-25/h3-4,7-13,24H,5-6H2,1-2H3/b17-12-
InChIKeyIKBQXHGASUOHAO-ATVHPVEESA-N
XLogP3.17
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
1-(2-methoxy-4-nitrophenyl)imidazole
CID 22459644

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone?
The IUPAC name of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone (CID 6532700) is (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone.
What is the SMILES notation for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone?
The canonical SMILES for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone is COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(-n3ccnc3)c([N+](=O)[O-])c1)NCC2.
What is the InChIKey of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone?
The InChIKey is IKBQXHGASUOHAO-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-21-10-14-5-6-24-17(16(14)11-22(21)31-2)12-20(27)15-3-4-18(19(9-15)26(28)29)25-8-7-23-13-25/h3-4,7-13,24H,5-6H2,1-2H3/b17-12-.
What are the key properties of (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone?
(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone has a molecular weight of 420.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone is sourced from PubChem (CID 6532700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).