1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H23N3O4 — CID 120543615

IUPAC1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1nc(CC(=O)NCC2(C(=O)O)CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-22-17(24)14-8-4-3-7-13(14)15(21-22)11-16(23)20-12-19(18(25)26)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,20,23)(H,25,26)
InChIKeySAICLBUXSMVZHO-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.63
Rot. Bonds5

About 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid

1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120543615) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120543615
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCn1nc(CC(=O)NCC2(C(=O)O)CCCCC2)c2ccccc2c1=O
InChIInChI=1S/C19H23N3O4/c1-22-17(24)14-8-4-3-7-13(14)15(21-22)11-16(23)20-12-19(18(25)26)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,20,23)(H,25,26)
InChIKeySAICLBUXSMVZHO-UHFFFAOYSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]benzamide
CID 55796721
N-(3-benzoylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17122264
N-[2-(methylamino)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 120831381
N-(2-cyclopentylsulfanylethyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 32542356
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55953291
1-[[[2-(3-methyl-2-pyridinyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 107147298
1-[[[2-(2-methylphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81367155
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 16559258
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55633973
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 120543615) is 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cn1nc(CC(=O)NCC2(C(=O)O)CCCCC2)c2ccccc2c1=O.
What is the InChIKey of 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SAICLBUXSMVZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-22-17(24)14-8-4-3-7-13(14)15(21-22)11-16(23)20-12-19(18(25)26)9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,20,23)(H,25,26).
What are the key properties of 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120543615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).