[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate

C26H25N3O3 — CID 1249388

IUPAC[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-19(30)32-25-12-8-20(9-13-25)16-27-28-26(31)23-10-6-21(7-11-23)17-29-15-14-22-4-2-3-5-24(22)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,31)
InChIKeyHGOMDOJMVCFEPY-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.93
Rot. Bonds6

About [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate

[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 1249388) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID1249388
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIInChI=1S/C26H25N3O3/c1-19(30)32-25-12-8-20(9-13-25)16-27-28-26(31)23-10-6-21(7-11-23)17-29-15-14-22-4-2-3-5-24(22)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,31)
InChIKeyHGOMDOJMVCFEPY-UHFFFAOYSA-N
XLogP3.93
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 22193734
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-methoxyphenyl)methylideneamino]benzamide
CID 1249248
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 126005472
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
N-(anthracen-9-ylmethylideneamino)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3366770
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
4-[(4-benzylpiperazin-1-yl)methyl]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 92662313
N-[(4-ethoxyphenyl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 3647150
4-(morpholin-4-ylmethyl)-N-[(Z)-[4-[(Z)-[[4-(morpholin-4-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98123916
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 92851027

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate (CID 1249388) is [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1.
What is the InChIKey of [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is HGOMDOJMVCFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-19(30)32-25-12-8-20(9-13-25)16-27-28-26(31)23-10-6-21(7-11-23)17-29-15-14-22-4-2-3-5-24(22)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,31).
What are the key properties of [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate?
[4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 427.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 1249388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).