3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C18H21N3O4 — CID 2365892

IUPAC3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O4/c1-11-6-2-5-9-14(11)19-15(22)10-21-17(23)13-8-4-3-7-12(13)16(20-21)18(24)25/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22)(H,24,25)/t11-,14+/m1/s1
InChIKeyPWWKXUVXXTYKDJ-RISCZKNCSA-N
MW343.38 g/mol
LogP1.79
Rot. Bonds4

About 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2365892) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2365892
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C18H21N3O4/c1-11-6-2-5-9-14(11)19-15(22)10-21-17(23)13-8-4-3-7-12(13)16(20-21)18(24)25/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22)(H,24,25)/t11-,14+/m1/s1
InChIKeyPWWKXUVXXTYKDJ-RISCZKNCSA-N
XLogP1.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
N-(2-methylcyclohexyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2999724
3-[2-(cycloheptylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 4963609
3-(cyclopentylmethyl)-4-oxophthalazine-1-carboxylic acid
CID 61342452
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2107436
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
N-[(1S,2R)-2-methylcyclohexyl]-2-(1-oxoisoquinolin-2-yl)acetamide
CID 9354452

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2365892) is 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C[C@@H]1CCCC[C@@H]1NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is PWWKXUVXXTYKDJ-RISCZKNCSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-6-2-5-9-14(11)19-15(22)10-21-17(23)13-8-4-3-7-12(13)16(20-21)18(24)25/h3-4,7-8,11,14H,2,5-6,9-10H2,1H3,(H,19,22)(H,24,25)/t11-,14+/m1/s1.
What are the key properties of 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2365892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).