(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one

C20H20N2O3 — CID 156899964

IUPAC(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
SMILESNc1cc(O)c(O)cc1/C=C/C=C/C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O3/c21-17-12-19(24)18(23)11-15(17)6-3-4-8-20(25)22-10-9-14-5-1-2-7-16(14)13-22/h1-8,11-12,23-24H,9-10,13,21H2/b6-3+,8-4+
InChIKeyRXHDGXJBIAQBFV-PHQNLGIASA-N
MW336.39 g/mol
LogP2.83
Rot. Bonds3

About (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one

(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one (PubChem CID 156899964) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
PubChem CID156899964
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
SMILESNc1cc(O)c(O)cc1/C=C/C=C/C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20N2O3/c21-17-12-19(24)18(23)11-15(17)6-3-4-8-20(25)22-10-9-14-5-1-2-7-16(14)13-22/h1-8,11-12,23-24H,9-10,13,21H2/b6-3+,8-4+
InChIKeyRXHDGXJBIAQBFV-PHQNLGIASA-N
XLogP2.83
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-(3,4-difluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one
CID 156899892
3-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 898078
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 771054
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
CID 61327150
(Z)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 2166410
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one (CID 156899964) is (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one is Nc1cc(O)c(O)cc1/C=C/C=C/C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
The InChIKey is RXHDGXJBIAQBFV-PHQNLGIASA-N. The full InChI is InChI=1S/C20H20N2O3/c21-17-12-19(24)18(23)11-15(17)6-3-4-8-20(25)22-10-9-14-5-1-2-7-16(14)13-22/h1-8,11-12,23-24H,9-10,13,21H2/b6-3+,8-4+.
What are the key properties of (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one?
(2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one has a molecular weight of 336.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-amino-4,5-dihydroxyphenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 156899964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).