ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate

C22H23N5O5 — CID 55630447

IUPACethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate
SMILESCCCn1nc(C(=O)NNC(=O)c2ccc(C(=O)OCC)c(C)n2)c2ccccc2c1=O
InChIInChI=1S/C22H23N5O5/c1-4-12-27-21(30)16-9-7-6-8-15(16)18(26-27)20(29)25-24-19(28)17-11-10-14(13(3)23-17)22(31)32-5-2/h6-11H,4-5,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyPMLADKGYJYENMD-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.76
Rot. Bonds6

About ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate (PubChem CID 55630447) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate
PubChem CID55630447
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nameethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate
SMILESCCCn1nc(C(=O)NNC(=O)c2ccc(C(=O)OCC)c(C)n2)c2ccccc2c1=O
InChIInChI=1S/C22H23N5O5/c1-4-12-27-21(30)16-9-7-6-8-15(16)18(26-27)20(29)25-24-19(28)17-11-10-14(13(3)23-17)22(31)32-5-2/h6-11H,4-5,12H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyPMLADKGYJYENMD-UHFFFAOYSA-N
XLogP1.76
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.76
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

2,4-dimethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,3-thiazole-5-carbohydrazide
CID 55341289
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
4-methyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 25439380
1,3-dimethyl-2,4-dioxo-N'-(4-oxo-3-pentylphthalazine-1-carbonyl)pyrido[2,3-d]pyrimidine-7-carbohydrazide
CID 55568713
N'-[3-(4-ethylphenyl)propanoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 9428189
N'-(2-benzylbenzoyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 55341225
5-cyclopropyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 32658761
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N'-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 33222868
4-ethyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)thiadiazole-5-carbohydrazide
CID 46638081

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate (CID 55630447) is ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate is CCCn1nc(C(=O)NNC(=O)c2ccc(C(=O)OCC)c(C)n2)c2ccccc2c1=O.
What is the InChIKey of ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate?
The InChIKey is PMLADKGYJYENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-4-12-27-21(30)16-9-7-6-8-15(16)18(26-27)20(29)25-24-19(28)17-11-10-14(13(3)23-17)22(31)32-5-2/h6-11H,4-5,12H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[[(4-oxo-3-propylphthalazine-1-carbonyl)amino]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 55630447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).