N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C18H25N3O3 — CID 111461070

IUPACN-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)C(O)CCNC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-11(2)15(22)9-10-19-17(23)16-13-7-5-6-8-14(13)18(24)21(20-16)12(3)4/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,19,23)
InChIKeyPMWNGVSWLZZTGZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.11
Rot. Bonds6

About N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 111461070) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID111461070
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)C(O)CCNC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C18H25N3O3/c1-11(2)15(22)9-10-19-17(23)16-13-7-5-6-8-14(13)18(24)21(20-16)12(3)4/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,19,23)
InChIKeyPMWNGVSWLZZTGZ-UHFFFAOYSA-N
XLogP2.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
CID 46551291
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[2-(2-hydroxyethyl)pentyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111662281
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86980964
N-[2-(3-methylphenoxy)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78797116
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55658002
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 111461070) is N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)C(O)CCNC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is PMWNGVSWLZZTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(2)15(22)9-10-19-17(23)16-13-7-5-6-8-14(13)18(24)21(20-16)12(3)4/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,19,23).
What are the key properties of N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 111461070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).