[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate

C21H27N3O4 — CID 7169521

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-3-4-5-8-13-24-20(26)17-10-7-6-9-16(17)18(23-24)21(27)28-14(2)19(25)22-15-11-12-15/h6-7,9-10,14-15H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyWUHHGFAYPSANOZ-CQSZACIVSA-N
MW385.46 g/mol
LogP2.80
Rot. Bonds9

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 7169521) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID7169521
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CC2)c2ccccc2c1=O
InChIInChI=1S/C21H27N3O4/c1-3-4-5-8-13-24-20(26)17-10-7-6-9-16(17)18(23-24)21(27)28-14(2)19(25)22-15-11-12-15/h6-7,9-10,14-15H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-/m1/s1
InChIKeyWUHHGFAYPSANOZ-CQSZACIVSA-N
XLogP2.80
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.80
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

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7276880
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420062
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829564
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 4666378

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate (CID 7169521) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)O[C@H](C)C(=O)NC2CC2)c2ccccc2c1=O.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is WUHHGFAYPSANOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-4-5-8-13-24-20(26)17-10-7-6-9-16(17)18(23-24)21(27)28-14(2)19(25)22-15-11-12-15/h6-7,9-10,14-15H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7169521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).