3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide

C24H27N3O4 — CID 123271954

IUPAC3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESNc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(C=CC(=O)NO)ccc2O3)cc1
InChIInChI=1S/C24H27N3O4/c25-19-5-1-17(2-6-19)9-12-27-13-10-24(11-14-27)16-21(28)20-15-18(3-7-22(20)31-24)4-8-23(29)26-30/h1-8,15,30H,9-14,16,25H2,(H,26,29)
InChIKeyOWHPGODSNLCRKK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.83
Rot. Bonds5

About 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide

3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 123271954) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
PubChem CID123271954
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
SMILESNc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(C=CC(=O)NO)ccc2O3)cc1
InChIInChI=1S/C24H27N3O4/c25-19-5-1-17(2-6-19)9-12-27-13-10-24(11-14-27)16-21(28)20-15-18(3-7-22(20)31-24)4-8-23(29)26-30/h1-8,15,30H,9-14,16,25H2,(H,26,29)
InChIKeyOWHPGODSNLCRKK-UHFFFAOYSA-N
XLogP2.83
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 57412108
(E)-N-hydroxy-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enamide
CID 51357275
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
1'-[2-(4-fluorophenyl)ethyl]-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147879
N-hydroxy-3-[1'-[2-(1H-indol-3-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123922862
N-ethyl-6-[3-(hydroxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 91400596
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
(E)-3-[1'-[(3-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 87208817
3-[1'-[(2-chlorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 123419493
(E)-N-hydroxy-3-[1'-[(2-methylphenyl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208855
(E)-N-hydroxy-3-(4-oxo-1'-propanoylspiro[3H-chromene-2,3'-pyrrolidine]-6-yl)prop-2-enamide
CID 51356711

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide (CID 123271954) is 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(C=CC(=O)NO)ccc2O3)cc1.
What is the InChIKey of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is OWHPGODSNLCRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c25-19-5-1-17(2-6-19)9-12-27-13-10-24(11-14-27)16-21(28)20-15-18(3-7-22(20)31-24)4-8-23(29)26-30/h1-8,15,30H,9-14,16,25H2,(H,26,29).
What are the key properties of 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide?
3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-[2-(4-aminophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 123271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).