[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

C23H25N3O4 — CID 2640040

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-3-4-10-15-26-22(28)19-14-9-8-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyOCFWYIREFIWSOA-MRXNPFEDSA-N
MW407.47 g/mol
LogP3.77
Rot. Bonds8

About [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 2640040) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID2640040
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O4/c1-3-4-10-15-26-22(28)19-14-9-8-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,24,27)/t16-/m1/s1
InChIKeyOCFWYIREFIWSOA-MRXNPFEDSA-N
XLogP3.77
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325335

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 2640040) is [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is OCFWYIREFIWSOA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-4-10-15-26-22(28)19-14-9-8-13-18(19)20(25-26)23(29)30-16(2)21(27)24-17-11-6-5-7-12-17/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,24,27)/t16-/m1/s1.
What are the key properties of [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 2640040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).