N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide

C23H23N3O4 — CID 135680018

IUPACN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
SMILESO=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H23N3O4/c27-19-8-7-15(11-20(19)28)14-24-26-22(30)21(29)12-18-17-6-2-1-5-16(17)13-23(25-18)9-3-4-10-23/h1-2,5-8,11,14,27-28H,3-4,9-10,12-13H2,(H,26,30)/b24-14+
InChIKeyROQYKIMPTOKMFY-ZVHZXABRSA-N
MW405.45 g/mol
LogP2.87
Rot. Bonds5

About N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide (PubChem CID 135680018) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
PubChem CID135680018
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
SMILESO=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1
InChIInChI=1S/C23H23N3O4/c27-19-8-7-15(11-20(19)28)14-24-26-22(30)21(29)12-18-17-6-2-1-5-16(17)13-23(25-18)9-3-4-10-23/h1-2,5-8,11,14,27-28H,3-4,9-10,12-13H2,(H,26,30)/b24-14+
InChIKeyROQYKIMPTOKMFY-ZVHZXABRSA-N
XLogP2.87
TPSA111.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
CID 7460948
(1S)-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1-methylspiro[2,4-dihydroisoquinoline-3,1'-cyclohexane]-1-carboxamide
CID 137064415
3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxopropanamide
CID 3716863
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-N-(6-methyl-2-pyridinyl)oxamide
CID 172964476
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
CID 5021089
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135852679
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135877791
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 4618895
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 1240410

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The IUPAC name of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide (CID 135680018) is N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide.
What is the SMILES notation for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The canonical SMILES for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide is O=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C/c1ccc(O)c(O)c1.
What is the InChIKey of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The InChIKey is ROQYKIMPTOKMFY-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-19-8-7-15(11-20(19)28)14-24-26-22(30)21(29)12-18-17-6-2-1-5-16(17)13-23(25-18)9-3-4-10-23/h1-2,5-8,11,14,27-28H,3-4,9-10,12-13H2,(H,26,30)/b24-14+.
What are the key properties of N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide has a molecular weight of 405.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide is sourced from PubChem (CID 135680018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).