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

C22H29N3O4 — CID 7500507

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N[C@H]2CCCCC2C)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-14(2)12-25-21(27)17-10-6-5-9-16(17)20(24-25)22(28)29-13-19(26)23-18-11-7-4-8-15(18)3/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,23,26)/t15?,18-/m0/s1
InChIKeyZZMSDINJHVWZLQ-PKHIMPSTSA-N
MW399.49 g/mol
LogP2.90
Rot. Bonds6

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

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7500507) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID7500507
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)N[C@H]2CCCCC2C)c2ccccc2c1=O
InChIInChI=1S/C22H29N3O4/c1-14(2)12-25-21(27)17-10-6-5-9-16(17)20(24-25)22(28)29-13-19(26)23-18-11-7-4-8-15(18)3/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,23,26)/t15?,18-/m0/s1
InChIKeyZZMSDINJHVWZLQ-PKHIMPSTSA-N
XLogP2.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 11889434
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
3-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2365892
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500597
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
(2-morpholin-4-yl-2-oxoethyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500559
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325357
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
N-[(1R,2R)-2-methylcyclohexyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 857351

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 7500507) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)N[C@H]2CCCCC2C)c2ccccc2c1=O.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is ZZMSDINJHVWZLQ-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)12-25-21(27)17-10-6-5-9-16(17)20(24-25)22(28)29-13-19(26)23-18-11-7-4-8-15(18)3/h5-6,9-10,14-15,18H,4,7-8,11-13H2,1-3H3,(H,23,26)/t15?,18-/m0/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7500507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).