(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

C21H22N2O3 — CID 59158660

IUPAC(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)N2CCc3ccc(/C=C/C(=O)NO)cc3C2)cc1
InChIInChI=1S/C21H22N2O3/c1-15-2-4-17(5-3-15)13-21(25)23-11-10-18-8-6-16(12-19(18)14-23)7-9-20(24)22-26/h2-9,12,26H,10-11,13-14H2,1H3,(H,22,24)/b9-7+
InChIKeyZPTMWBHMKPRWTM-VQHVLOKHSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds4

About (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (PubChem CID 59158660) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
PubChem CID59158660
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
SMILESCc1ccc(CC(=O)N2CCc3ccc(/C=C/C(=O)NO)cc3C2)cc1
InChIInChI=1S/C21H22N2O3/c1-15-2-4-17(5-3-15)13-21(25)23-11-10-18-8-6-16(12-19(18)14-23)7-9-20(24)22-26/h2-9,12,26H,10-11,13-14H2,1H3,(H,22,24)/b9-7+
InChIKeyZPTMWBHMKPRWTM-VQHVLOKHSA-N
XLogP2.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74326373
3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-N-hydroxyprop-2-enamide
CID 74374103
3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 74374405
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-sulfanylphenyl)ethanone
CID 107020839
N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
N-hydroxy-6-[2-(3-methylphenyl)acetyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxamide
CID 58157652
2-[2-(4-methoxyphenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644288
(E)-N-hydroxy-3-[2-[2-(5-phenyl-1H-pyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 24960283
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide (CID 59158660) is (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is Cc1ccc(CC(=O)N2CCc3ccc(/C=C/C(=O)NO)cc3C2)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
The InChIKey is ZPTMWBHMKPRWTM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-15-2-4-17(5-3-15)13-21(25)23-11-10-18-8-6-16(12-19(18)14-23)7-9-20(24)22-26/h2-9,12,26H,10-11,13-14H2,1H3,(H,22,24)/b9-7+.
What are the key properties of (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide is sourced from PubChem (CID 59158660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).