N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide

C51H83N3O6 — CID 102110736

IUPACN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H83N3O6/c1-4-7-10-13-16-19-22-25-28-31-37-58-45-40-42(49(55)52-44-36-34-35-43-47(44)51(57)54-53-50(43)56)41-46(59-38-32-29-26-23-20-17-14-11-8-5-2)48(45)60-39-33-30-27-24-21-18-15-12-9-6-3/h34-36,40-41H,4-33,37-39H2,1-3H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyKNZJELYBOOKKSE-UHFFFAOYSA-N
MW834.24 g/mol
LogP14.37
Rot. Bonds38

About N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide

N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide (PubChem CID 102110736) has the molecular formula C51H83N3O6 and a molecular weight of 834.24 g/mol. Its IUPAC name is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide.

Molecular Properties

Compound NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
PubChem CID102110736
Molecular FormulaC51H83N3O6
Molecular Weight834.24 g/mol
Exact Mass833.63
IUPAC NameN-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1cc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H83N3O6/c1-4-7-10-13-16-19-22-25-28-31-37-58-45-40-42(49(55)52-44-36-34-35-43-47(44)51(57)54-53-50(43)56)41-46(59-38-32-29-26-23-20-17-14-11-8-5-2)48(45)60-39-33-30-27-24-21-18-15-12-9-6-3/h34-36,40-41H,4-33,37-39H2,1-3H3,(H,52,55)(H,53,56)(H,54,57)
InChIKeyKNZJELYBOOKKSE-UHFFFAOYSA-N
XLogP14.37
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.24
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide?
The IUPAC name of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide (CID 102110736) is N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide.
What is the SMILES notation for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide?
The canonical SMILES for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide is CCCCCCCCCCCCOc1cc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide?
The InChIKey is KNZJELYBOOKKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H83N3O6/c1-4-7-10-13-16-19-22-25-28-31-37-58-45-40-42(49(55)52-44-36-34-35-43-47(44)51(57)54-53-50(43)56)41-46(59-38-32-29-26-23-20-17-14-11-8-5-2)48(45)60-39-33-30-27-24-21-18-15-12-9-6-3/h34-36,40-41H,4-33,37-39H2,1-3H3,(H,52,55)(H,53,56)(H,54,57).
What are the key properties of N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide?
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide has a molecular weight of 834.24 g/mol, XLogP of 14.37, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3,4,5-tridodecoxybenzamide is sourced from PubChem (CID 102110736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).