N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide

C16H21N3O2 — CID 43398156

IUPACN-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-10(2)8-9-11(3)17-16(21)14-12-6-4-5-7-13(12)15(20)19-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyJCQZJCYWKPUIDN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.48
Rot. Bonds5

About N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide

N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 43398156) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID43398156
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H21N3O2/c1-10(2)8-9-11(3)17-16(21)14-12-6-4-5-7-13(12)15(20)19-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyJCQZJCYWKPUIDN-UHFFFAOYSA-N
XLogP2.48
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexan-2-yl-4-oxo-3H-phthalazine-1-carboxamide
CID 62201020
N'-(4-methylpentanoyl)-4-oxo-3H-phthalazine-1-carbohydrazide
CID 26873554
N-[1-(methylamino)-1-oxopropan-2-yl]-4-oxo-3H-phthalazine-1-carboxamide
CID 47342650
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
CID 107564057
N-[(2R)-2-hydroxypropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 83031398
N-[(1S)-2-methyl-1-phenylpropyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 31355541
N-(1-cyclopropylethyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 43400571
(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid
CID 107822736
N-[1-(4-fluorophenyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 17441646
N-[(1R)-2-(dimethylamino)-1-phenylethyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 29479645
methyl (2R,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269609
methyl (2S,3R)-3-methyl-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoate
CID 9269604

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide (CID 43398156) is N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide is CC(C)CCC(C)NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is JCQZJCYWKPUIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)8-9-11(3)17-16(21)14-12-6-4-5-7-13(12)15(20)19-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 43398156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).