N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C21H16N4O3 — CID 135582432

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C21H16N4O3/c1-25-21(28)16-9-5-4-8-15(16)19(24-25)20(27)23-22-12-17-14-7-3-2-6-13(14)10-11-18(17)26/h2-12,26H,1H3,(H,23,27)/b22-12+
InChIKeyFOHAYEAPFYGJAB-WSDLNYQXSA-N
MW372.38 g/mol
LogP2.56
Rot. Bonds3

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 135582432) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID135582432
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C21H16N4O3/c1-25-21(28)16-9-5-4-8-15(16)19(24-25)20(27)23-22-12-17-14-7-3-2-6-13(14)10-11-18(17)26/h2-12,26H,1H3,(H,23,27)/b22-12+
InChIKeyFOHAYEAPFYGJAB-WSDLNYQXSA-N
XLogP2.56
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42995647
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 725191
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135804376
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
4-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135400287
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 135582432) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)N/N=C/c2c(O)ccc3ccccc23)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is FOHAYEAPFYGJAB-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-25-21(28)16-9-5-4-8-15(16)19(24-25)20(27)23-22-12-17-14-7-3-2-6-13(14)10-11-18(17)26/h2-12,26H,1H3,(H,23,27)/b22-12+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135582432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).