[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium

C25H29N4O4+ — CID 143719833

IUPAC[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium
SMILESNC(/C=C\[OH2+])=N\C(=O)[C@H](NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-21(10-15-30)28-24(32)23(18-6-2-1-3-7-18)27-16-22(31)29-13-11-25(12-14-29)20-9-5-4-8-19(20)17-33-25/h1-10,15,23,27,30H,11-14,16-17H2,(H2,26,28,32)/p+1/b15-10-/t23-/m1/s1
InChIKeyWJJWHRQDAUDPQL-IJFZUYQYSA-O
MW449.53 g/mol
LogP1.49
Rot. Bonds6

About [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium

[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium (PubChem CID 143719833) has the molecular formula C25H29N4O4+ and a molecular weight of 449.53 g/mol. Its IUPAC name is [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium.

Molecular Properties

Compound Name[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium
PubChem CID143719833
Molecular FormulaC25H29N4O4+
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium
SMILESNC(/C=C\[OH2+])=N\C(=O)[C@H](NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1
InChIInChI=1S/C25H28N4O4/c26-21(10-15-30)28-24(32)23(18-6-2-1-3-7-18)27-16-22(31)29-13-11-25(12-14-29)20-9-5-4-8-19(20)17-33-25/h1-10,15,23,27,30H,11-14,16-17H2,(H2,26,28,32)/p+1/b15-10-/t23-/m1/s1
InChIKeyWJJWHRQDAUDPQL-IJFZUYQYSA-O
XLogP1.49
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
CID 54580478
(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
CID 54585395
4,4-bis(4-fluorophenyl)-2-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-1H-imidazol-5-one
CID 142917211
benzyl 3-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-3-phenylpropanoate
CID 25053999
2-[(2-hydroxy-1-phenylethyl)amino]-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethanone
CID 25054001
(2R)-1-(4-methylpiperazin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
CID 25054280
N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-carboxamide
CID 25054535
(2R)-1-(3-hydroxyazetidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
CID 25057634
N,N-dimethyl-4-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]piperazine-1-sulfonamide
CID 57587990
methyl (2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetate
CID 57587991
(2R)-1-(3-hydroxypyrrolidin-1-yl)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
CID 57587994
(2R)-1-morpholin-4-yl-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylethanone
CID 57587997

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium?
The IUPAC name of [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium (CID 143719833) is [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium.
What is the SMILES notation for [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium?
The canonical SMILES for [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium is NC(/C=C\[OH2+])=N\C(=O)[C@H](NCC(=O)N1CCC2(CC1)OCc1ccccc12)c1ccccc1.
What is the InChIKey of [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium?
The InChIKey is WJJWHRQDAUDPQL-IJFZUYQYSA-O. The full InChI is InChI=1S/C25H28N4O4/c26-21(10-15-30)28-24(32)23(18-6-2-1-3-7-18)27-16-22(31)29-13-11-25(12-14-29)20-9-5-4-8-19(20)17-33-25/h1-10,15,23,27,30H,11-14,16-17H2,(H2,26,28,32)/p+1/b15-10-/t23-/m1/s1.
What are the key properties of [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium?
[(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium has a molecular weight of 449.53 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-3-[(2R)-2-[(2-oxo-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylethyl)amino]-2-phenylacetyl]iminoprop-1-enyl]oxidanium is sourced from PubChem (CID 143719833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).