(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

C22H22N2O4 — CID 66932444

IUPAC(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccn3)CC1)O2
InChIInChI=1S/C22H22N2O4/c25-19-14-22(8-11-24(12-9-22)15-17-3-1-2-10-23-17)28-20-6-4-16(13-18(19)20)5-7-21(26)27/h1-7,10,13H,8-9,11-12,14-15H2,(H,26,27)/b7-5+
InChIKeyWUOBYGONEDVNIX-FNORWQNLSA-N
MW378.43 g/mol
LogP3.18
Rot. Bonds4

About (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (PubChem CID 66932444) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
PubChem CID66932444
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccn3)CC1)O2
InChIInChI=1S/C22H22N2O4/c25-19-14-22(8-11-24(12-9-22)15-17-3-1-2-10-23-17)28-20-6-4-16(13-18(19)20)5-7-21(26)27/h1-7,10,13H,8-9,11-12,14-15H2,(H,26,27)/b7-5+
InChIKeyWUOBYGONEDVNIX-FNORWQNLSA-N
XLogP3.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932571
(E)-3-[1'-[(1-methylindol-2-yl)methyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932461
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221171
(E)-3-[4-oxo-1'-(1-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 86712830
3-[1'-[2-(4-fluorophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932293
methyl 3-[4-oxo-1'-[(2-phenyl-1,3-thiazol-4-yl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoate
CID 66932474
N-hydroxy-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide;hydrochloride
CID 173032837
(E)-3-[1'-(ethylcarbamoyl)-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
CID 66932561
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
N-hydroxy-3-(4-oxo-1'-pyrimidin-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 74975570

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (CID 66932444) is (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)C(=O)CC1(CCN(Cc3ccccn3)CC1)O2.
What is the InChIKey of (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
The InChIKey is WUOBYGONEDVNIX-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-19-14-22(8-11-24(12-9-22)15-17-3-1-2-10-23-17)28-20-6-4-16(13-18(19)20)5-7-21(26)27/h1-7,10,13H,8-9,11-12,14-15H2,(H,26,27)/b7-5+.
What are the key properties of (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?
(E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-oxo-1'-(pyridin-2-ylmethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66932444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).