[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate

C26H16N4O4 — CID 123419068

IUPAC[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate
SMILESO=C(ON=C1c2ccncc2C(=NOC(=O)c2ccccc2)c2ccncc21)c1ccccc1
InChIInChI=1S/C26H16N4O4/c31-25(17-7-3-1-4-8-17)33-29-23-19-11-13-28-16-22(19)24(20-12-14-27-15-21(20)23)30-34-26(32)18-9-5-2-6-10-18/h1-16H
InChIKeyRSAHCXOCDXEBAM-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.01
Rot. Bonds4

About [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate

[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate (PubChem CID 123419068) has the molecular formula C26H16N4O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate
PubChem CID123419068
Molecular FormulaC26H16N4O4
Molecular Weight448.44 g/mol
Exact Mass448.12
IUPAC Name[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate
SMILESO=C(ON=C1c2ccncc2C(=NOC(=O)c2ccccc2)c2ccncc21)c1ccccc1
InChIInChI=1S/C26H16N4O4/c31-25(17-7-3-1-4-8-17)33-29-23-19-11-13-28-16-22(19)24(20-12-14-27-15-21(20)23)30-34-26(32)18-9-5-2-6-10-18/h1-16H
InChIKeyRSAHCXOCDXEBAM-UHFFFAOYSA-N
XLogP4.01
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
N'-[(naphthalen-1-ylcarbonyl)oxy]pyridine-2-carboximidamide
CID 9600644
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoic acid
CID 136166845
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
phenyl(2-pyridinyl)methanone O-(2-methylbenzoyl)oxime
CID 5395535
phenyl(2-pyridinyl)methanone O-1-naphthoyloxime
CID 5507230

Frequently Asked Questions

What is the IUPAC name of [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate?
The IUPAC name of [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate (CID 123419068) is [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate.
What is the SMILES notation for [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate?
The canonical SMILES for [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate is O=C(ON=C1c2ccncc2C(=NOC(=O)c2ccccc2)c2ccncc21)c1ccccc1.
What is the InChIKey of [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate?
The InChIKey is RSAHCXOCDXEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O4/c31-25(17-7-3-1-4-8-17)33-29-23-19-11-13-28-16-22(19)24(20-12-14-27-15-21(20)23)30-34-26(32)18-9-5-2-6-10-18/h1-16H.
What are the key properties of [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate?
[(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate has a molecular weight of 448.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-benzoyloxyiminopyrido[3,4-g]isoquinolin-10-ylidene)amino] benzoate is sourced from PubChem (CID 123419068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).