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

C23H22N4O4 — CID 7460948

IUPACN-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
SMILESO=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4/c28-21(22(29)26-24-15-16-6-5-8-18(12-16)27(30)31)13-20-19-9-2-1-7-17(19)14-23(25-20)10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2,(H,26,29)/b24-15-
InChIKeyCRPJIHKMVWUISA-IWIPYMOSSA-N
MW418.45 g/mol
LogP3.36
Rot. Bonds6

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

N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide (PubChem CID 7460948) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide.

Molecular Properties

Compound NameN-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
PubChem CID7460948
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC NameN-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide
SMILESO=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H22N4O4/c28-21(22(29)26-24-15-16-6-5-8-18(12-16)27(30)31)13-20-19-9-2-1-7-17(19)14-23(25-20)10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2,(H,26,29)/b24-15-
InChIKeyCRPJIHKMVWUISA-IWIPYMOSSA-N
XLogP3.36
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-nitrophenyl)methylideneamino]-N'-[(Z)-(3-nitrophenyl)methylideneamino]pentanediamide
CID 5380788
N-(2-ethylphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 5050166
N'-[(Z)-(3-nitrophenyl)methylideneamino]-N-prop-2-enyloxamide
CID 40531263
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
2-(azepan-1-yl)-N-[(3-nitrophenyl)methylideneamino]-2-oxoacetamide
CID 2256302
N-[(E)-(3-nitrophenyl)methylideneamino]-4,5-dihydro-2H-benzo[g]indazole-3-carboxamide
CID 6862137
3-(2-hydroxyphenyl)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 171131742
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163
N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610
N-naphthalen-1-yl-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 4596802
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
N-(4-ethoxyphenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 3528185

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The IUPAC name of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide (CID 7460948) is N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide.
What is the SMILES notation for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The canonical SMILES for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide is O=C(CC1=NC2(CCCC2)Cc2ccccc21)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
The InChIKey is CRPJIHKMVWUISA-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-21(22(29)26-24-15-16-6-5-8-18(12-16)27(30)31)13-20-19-9-2-1-7-17(19)14-23(25-20)10-3-4-11-23/h1-2,5-9,12,15H,3-4,10-11,13-14H2,(H,26,29)/b24-15-.
What are the key properties of N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide?
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide has a molecular weight of 418.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-nitrophenyl)methylideneamino]-2-oxo-3-spiro[4H-isoquinoline-3,1'-cyclopentane]-1-ylpropanamide is sourced from PubChem (CID 7460948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).