(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one

C24H25N3O4 — CID 143003521

IUPAC(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one
SMILESC[C@H](Oc1cccc2c[n+]([O-])ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H25N3O4/c1-17-15-25(24(29)19-7-4-3-5-8-19)13-14-27(17)23(28)18(2)31-22-10-6-9-20-16-26(30)12-11-21(20)22/h3-12,16-18H,13-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyMLDNLTPTIIAOPE-MSOLQXFVSA-N
MW419.48 g/mol
LogP2.61
Rot. Bonds4

About (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one

(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one (PubChem CID 143003521) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one
PubChem CID143003521
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one
SMILESC[C@H](Oc1cccc2c[n+]([O-])ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C
InChIInChI=1S/C24H25N3O4/c1-17-15-25(24(29)19-7-4-3-5-8-19)13-14-27(17)23(28)18(2)31-22-10-6-9-20-16-26(30)12-11-21(20)22/h3-12,16-18H,13-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyMLDNLTPTIIAOPE-MSOLQXFVSA-N
XLogP2.61
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one?
The IUPAC name of (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one (CID 143003521) is (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one?
The canonical SMILES for (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one is C[C@H](Oc1cccc2c[n+]([O-])ccc12)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C.
What is the InChIKey of (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one?
The InChIKey is MLDNLTPTIIAOPE-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-17-15-25(24(29)19-7-4-3-5-8-19)13-14-27(17)23(28)18(2)31-22-10-6-9-20-16-26(30)12-11-21(20)22/h3-12,16-18H,13-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one?
(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one has a molecular weight of 419.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(2-oxidoisoquinolin-2-ium-5-yl)oxypropan-1-one is sourced from PubChem (CID 143003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).