3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide

C26H25N3O5 — CID 41261547

IUPAC3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCOc1cc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25N3O5/c1-32-21-13-18(14-22(33-2)24(21)34-3)15-27-25(30)23-19-11-7-8-12-20(19)26(31)29(28-23)16-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3,(H,27,30)
InChIKeyZDXQMMKLRDPUBN-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.40
Rot. Bonds8

About 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide (PubChem CID 41261547) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
PubChem CID41261547
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
SMILESCOc1cc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H25N3O5/c1-32-21-13-18(14-22(33-2)24(21)34-3)15-27-25(30)23-19-11-7-8-12-20(19)26(31)29(28-23)16-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3,(H,27,30)
InChIKeyZDXQMMKLRDPUBN-UHFFFAOYSA-N
XLogP3.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55662834
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
3-benzyl-N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-4-oxophthalazine-1-carboxamide
CID 55800603
3-benzyl-N-(2-methoxydibenzofuran-3-yl)-4-oxophthalazine-1-carboxamide
CID 3948606
3-benzyl-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-4-oxophthalazine-1-carboxamide
CID 55948467
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 8862426
3-benzyl-N-(cyclopentylmethyl)-4-oxophthalazine-1-carboxamide
CID 39211839
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 9241793
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 135675563

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide (CID 41261547) is 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide is COc1cc(CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
The InChIKey is ZDXQMMKLRDPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-32-21-13-18(14-22(33-2)24(21)34-3)15-27-25(30)23-19-11-7-8-12-20(19)26(31)29(28-23)16-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3,(H,27,30).
What are the key properties of 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 41261547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).