3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide

C21H23N3O3 — CID 74374405

IUPAC3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)c1ccc(C(=O)N2CCc3cc(C=CC(=O)NO)ccc3C2)cc1
InChIInChI=1S/C21H23N3O3/c1-23(2)19-8-6-16(7-9-19)21(26)24-12-11-17-13-15(3-5-18(17)14-24)4-10-20(25)22-27/h3-10,13,27H,11-12,14H2,1-2H3,(H,22,25)
InChIKeyQEZREGVYMPZEBV-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.47
Rot. Bonds4

About 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide

3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 74374405) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID74374405
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCN(C)c1ccc(C(=O)N2CCc3cc(C=CC(=O)NO)ccc3C2)cc1
InChIInChI=1S/C21H23N3O3/c1-23(2)19-8-6-16(7-9-19)21(26)24-12-11-17-13-15(3-5-18(17)14-24)4-10-20(25)22-27/h3-10,13,27H,11-12,14H2,1-2H3,(H,22,25)
InChIKeyQEZREGVYMPZEBV-UHFFFAOYSA-N
XLogP2.47
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[4-(dimethylamino)phenyl]methanone
CID 110661408
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 59158660
(E)-N-hydroxy-3-[2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 24958452
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
(E)-3-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 24962104
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
(2E,4E)-5-[4-(dimethylamino)phenyl]-N-hydroxypenta-2,4-dienamide
CID 11593830
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
(Z)-3-[4-(dimethylamino)phenyl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 97305646

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide (CID 74374405) is 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide is CN(C)c1ccc(C(=O)N2CCc3cc(C=CC(=O)NO)ccc3C2)cc1.
What is the InChIKey of 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is QEZREGVYMPZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-23(2)19-8-6-16(7-9-19)21(26)24-12-11-17-13-15(3-5-18(17)14-24)4-10-20(25)22-27/h3-10,13,27H,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide?
3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 74374405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).