N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide

C32H25N3O5 — CID 2489308

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C32H25N3O5/c1-20-10-13-22(14-11-20)35-31(37)24-7-3-2-6-23(24)26(32(35)38)18-33-27-9-5-4-8-25(27)30(36)34-17-21-12-15-28-29(16-21)40-19-39-28/h2-16,18,38H,17,19H2,1H3,(H,34,36)/b33-18+
InChIKeyHKFAIGBZGSURDF-DPNNOFEESA-N
MW531.57 g/mol
LogP5.41
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide (PubChem CID 2489308) has the molecular formula C32H25N3O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
PubChem CID2489308
Molecular FormulaC32H25N3O5
Molecular Weight531.57 g/mol
Exact Mass531.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1
InChIInChI=1S/C32H25N3O5/c1-20-10-13-22(14-11-20)35-31(37)24-7-3-2-6-23(24)26(32(35)38)18-33-27-9-5-4-8-25(27)30(36)34-17-21-12-15-28-29(16-21)40-19-39-28/h2-16,18,38H,17,19H2,1H3,(H,34,36)/b33-18+
InChIKeyHKFAIGBZGSURDF-DPNNOFEESA-N
XLogP5.41
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 18563315
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 41230784
N-(1,3-benzodioxol-5-ylmethyl)-1-[(2-methylphenyl)methyl]-2,4-dioxo-3-phenylquinazoline-7-carboxamide
CID 20857181
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide (CID 2489308) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide is Cc1ccc(-n2c(O)c(/C=N/c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
The InChIKey is HKFAIGBZGSURDF-DPNNOFEESA-N. The full InChI is InChI=1S/C32H25N3O5/c1-20-10-13-22(14-11-20)35-31(37)24-7-3-2-6-23(24)26(32(35)38)18-33-27-9-5-4-8-25(27)30(36)34-17-21-12-15-28-29(16-21)40-19-39-28/h2-16,18,38H,17,19H2,1H3,(H,34,36)/b33-18+.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide has a molecular weight of 531.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 2489308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).