N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide

C16H21N3O3 — CID 111480109

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H21N3O3/c1-10(20)8-16(2,3)9-17-15(22)13-11-6-4-5-7-12(11)14(21)19-18-13/h4-7,10,20H,8-9H2,1-3H3,(H,17,22)(H,19,21)
InChIKeyHEYMGMZUBIIVSA-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.45
Rot. Bonds5

About N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 111480109) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID111480109
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(O)CC(C)(C)CNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H21N3O3/c1-10(20)8-16(2,3)9-17-15(22)13-11-6-4-5-7-12(11)14(21)19-18-13/h4-7,10,20H,8-9H2,1-3H3,(H,17,22)(H,19,21)
InChIKeyHEYMGMZUBIIVSA-UHFFFAOYSA-N
XLogP1.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-(2-amino-2-ethylbutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119643507
N-(1-amino-2,4-dimethylpentan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 119600049
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43398156
N-(3-amino-2-hydroxy-3-oxopropyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 107261147
N'-(2-methylbutanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 134012030
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N-(3-hydroxy-4-methoxybutyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 103877423
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 111480109) is N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide is CC(O)CC(C)(C)CNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is HEYMGMZUBIIVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10(20)8-16(2,3)9-17-15(22)13-11-6-4-5-7-12(11)14(21)19-18-13/h4-7,10,20H,8-9H2,1-3H3,(H,17,22)(H,19,21).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 111480109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).