N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

C23H21N5O6 — CID 41101538

IUPACN'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O6/c1-27-23(32)16-5-3-2-4-15(16)20(26-27)22(31)25-24-21(30)13-10-19(29)28(12-13)14-6-7-17-18(11-14)34-9-8-33-17/h2-7,11,13H,8-10,12H2,1H3,(H,24,30)(H,25,31)/t13-/m1/s1
InChIKeyFVGCYJCWNQQYAD-CYBMUJFWSA-N
MW463.45 g/mol
LogP0.52
Rot. Bonds3

About N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide

N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 41101538) has the molecular formula C23H21N5O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
PubChem CID41101538
Molecular FormulaC23H21N5O6
Molecular Weight463.45 g/mol
Exact Mass463.15
IUPAC NameN'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
SMILESCn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O
InChIInChI=1S/C23H21N5O6/c1-27-23(32)16-5-3-2-4-15(16)20(26-27)22(31)25-24-21(30)13-10-19(29)28(12-13)14-6-7-17-18(11-14)34-9-8-33-17/h2-7,11,13H,8-10,12H2,1H3,(H,24,30)(H,25,31)/t13-/m1/s1
InChIKeyFVGCYJCWNQQYAD-CYBMUJFWSA-N
XLogP0.52
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
CID 4790872
N'-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 46584135
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 41135075
N'-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 55834674
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyl-5-oxo-N'-phenylpyrrolidine-3-carbohydrazide
CID 18121113
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 18077893
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 29367653
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 41101538) is N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is Cn1nc(C(=O)NNC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c2ccccc2c1=O.
What is the InChIKey of N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is FVGCYJCWNQQYAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21N5O6/c1-27-23(32)16-5-3-2-4-15(16)20(26-27)22(31)25-24-21(30)13-10-19(29)28(12-13)14-6-7-17-18(11-14)34-9-8-33-17/h2-7,11,13H,8-10,12H2,1H3,(H,24,30)(H,25,31)/t13-/m1/s1.
What are the key properties of N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 463.45 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 41101538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).