N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide

C26H25N5O5 — CID 27679094

IUPACN-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H25N5O5/c1-2-3-6-15-31-26(35)20-9-5-4-8-19(20)22(30-31)25(34)29-28-23(32)17-11-13-18(14-12-17)27-24(33)21-10-7-16-36-21/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,27,33)(H,28,32)(H,29,34)
InChIKeyMSKBBBGHCAXBIQ-UHFFFAOYSA-N
MW487.52 g/mol
LogP3.51
Rot. Bonds8

About N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide

N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 27679094) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID27679094
Molecular FormulaC26H25N5O5
Molecular Weight487.52 g/mol
Exact Mass487.19
IUPAC NameN-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCCCCCn1nc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c2ccccc2c1=O
InChIInChI=1S/C26H25N5O5/c1-2-3-6-15-31-26(35)20-9-5-4-8-19(20)22(30-31)25(34)29-28-23(32)17-11-13-18(14-12-17)27-24(33)21-10-7-16-36-21/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,27,33)(H,28,32)(H,29,34)
InChIKeyMSKBBBGHCAXBIQ-UHFFFAOYSA-N
XLogP3.51
TPSA135.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105
N'-[3-(furan-2-yl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24586065
4-oxo-N'-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-3-pentylphthalazine-1-carbohydrazide
CID 32755900
ethyl 4-[(3-hexyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 7926446
3-butyl-N-[4-(dimethylcarbamoyl)phenyl]-4-oxophthalazine-1-carboxamide
CID 8698562
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
2-butyl-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phthalazin-1-one
CID 17428260
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide (CID 27679094) is N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide is CCCCCn1nc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccco3)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is MSKBBBGHCAXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-2-3-6-15-31-26(35)20-9-5-4-8-19(20)22(30-31)25(34)29-28-23(32)17-11-13-18(14-12-17)27-24(33)21-10-7-16-36-21/h4-5,7-14,16H,2-3,6,15H2,1H3,(H,27,33)(H,28,32)(H,29,34).
What are the key properties of N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide?
N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 27679094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).