[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate

C23H25N3O5 — CID 8731514

IUPAC[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O5/c1-4-5-14-26-22(28)19-9-7-6-8-18(19)20(25-26)23(29)31-15(2)21(27)24-16-10-12-17(30-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyMYTAXHGACLHIPT-OAHLLOKOSA-N
MW423.47 g/mol
LogP3.39
Rot. Bonds8

About [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 8731514) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID8731514
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O5/c1-4-5-14-26-22(28)19-9-7-6-8-18(19)20(25-26)23(29)31-15(2)21(27)24-16-10-12-17(30-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,24,27)/t15-/m1/s1
InChIKeyMYTAXHGACLHIPT-OAHLLOKOSA-N
XLogP3.39
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate with MolForge

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[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
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[(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
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486412
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325335
3-ethyl-N-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2540338

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 8731514) is [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MYTAXHGACLHIPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-4-5-14-26-22(28)19-9-7-6-8-18(19)20(25-26)23(29)31-15(2)21(27)24-16-10-12-17(30-3)13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,24,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8731514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).