[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

C23H25N3O4 — CID 7191293

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-15(2)16(3)24-20(27)14-30-23(29)21-18-11-7-8-12-19(18)22(28)26(25-21)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyQGXUTKHGWZRQBX-MRXNPFEDSA-N
MW407.47 g/mol
LogP2.76
Rot. Bonds7

About [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 7191293) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID7191293
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-15(2)16(3)24-20(27)14-30-23(29)21-18-11-7-8-12-19(18)22(28)26(25-21)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m1/s1
InChIKeyQGXUTKHGWZRQBX-MRXNPFEDSA-N
XLogP2.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191321
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 43026096
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55305662
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973141
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40883240

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate (CID 7191293) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is CC(C)[C@@H](C)NC(=O)COC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is QGXUTKHGWZRQBX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15(2)16(3)24-20(27)14-30-23(29)21-18-11-7-8-12-19(18)22(28)26(25-21)13-17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,24,27)/t16-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).