4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide

C27H27N3O4 — CID 51362363

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O4/c31-25(14-15-27(33)30-17-16-21-8-4-5-9-23(21)18-30)28-29-26(32)19-34-24-12-10-22(11-13-24)20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31)(H,29,32)
InChIKeyHFXHAAFQRBWMIV-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.24
Rot. Bonds7

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide

4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide (PubChem CID 51362363) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide
PubChem CID51362363
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide
SMILESO=C(CCC(=O)N1CCc2ccccc2C1)NNC(=O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27N3O4/c31-25(14-15-27(33)30-17-16-21-8-4-5-9-23(21)18-30)28-29-26(32)19-34-24-12-10-22(11-13-24)20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31)(H,29,32)
InChIKeyHFXHAAFQRBWMIV-UHFFFAOYSA-N
XLogP3.24
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-(phenoxymethyl)benzamide
CID 86938722
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 1293061
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8597978

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide (CID 51362363) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide is O=C(CCC(=O)N1CCc2ccccc2C1)NNC(=O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide?
The InChIKey is HFXHAAFQRBWMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25(14-15-27(33)30-17-16-21-8-4-5-9-23(21)18-30)28-29-26(32)19-34-24-12-10-22(11-13-24)20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,31)(H,29,32).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide has a molecular weight of 457.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide is sourced from PubChem (CID 51362363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).