3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide

C28H22N4O3 — CID 4848660

IUPAC3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H22N4O3/c1-35-25-16-15-20-11-5-6-12-21(20)24(25)17-29-30-27(33)26-22-13-7-8-14-23(22)28(34)32(31-26)18-19-9-3-2-4-10-19/h2-17H,18H2,1H3,(H,30,33)
InChIKeyLTSNXCLTNGGFAA-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.37
Rot. Bonds6

About 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide

3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide (PubChem CID 4848660) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
PubChem CID4848660
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc2ccccc2c1C=NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C28H22N4O3/c1-35-25-16-15-20-11-5-6-12-21(20)24(25)17-29-30-27(33)26-22-13-7-8-14-23(22)28(34)32(31-26)18-19-9-3-2-4-10-19/h2-17H,18H2,1H3,(H,30,33)
InChIKeyLTSNXCLTNGGFAA-UHFFFAOYSA-N
XLogP4.37
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 135675563
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
CID 9175097
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
CID 9175091

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide (CID 4848660) is 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide is COc1ccc2ccccc2c1C=NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide?
The InChIKey is LTSNXCLTNGGFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-35-25-16-15-20-11-5-6-12-21(20)24(25)17-29-30-27(33)26-22-13-7-8-14-23(22)28(34)32(31-26)18-19-9-3-2-4-10-19/h2-17H,18H2,1H3,(H,30,33).
What are the key properties of 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide?
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4848660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).